1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one

C62H65IN24O8 — CID 160732495

IUPAC1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2c(C)ncnc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(C3CC3)ncnc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(CC)ncnc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(I)ncnc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C17H18N6O2.C16H18N6O2.C15H16N6O2.C14H13IN6O2/c1-11-5-3-4-6-14(11)25-9-13-15(12-7-8-12)18-10-19-16(13)23-17(24)22(2)20-21-23;1-4-13-12(9-24-14-8-6-5-7-11(14)2)15(18-10-17-13)22-16(23)21(3)19-20-22;1-10-6-4-5-7-13(10)23-8-12-11(2)16-9-17-14(12)21-15(22)20(3)18-19-21;1-9-5-3-4-6-11(9)23-7-10-12(15)16-8-17-13(10)21-14(22)20(2)18-19-21/h3-6,10,12H,7-9H2,1-2H3;5-8,10H,4,9H2,1-3H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3/i3T;5T;4T;3T
InChIKeyRUNJRGPCUWPJHL-AVJLAINKSA-N
MW1409.30 g/mol
LogP4.93
Rot. Bonds18

About 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one

1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one (PubChem CID 160732495) has the molecular formula C62H65IN24O8 and a molecular weight of 1409.30 g/mol. Its IUPAC name is 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one
PubChem CID160732495
Molecular FormulaC62H65IN24O8
Molecular Weight1409.30 g/mol
Exact Mass1408.48
IUPAC Name1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2c(C)ncnc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(C3CC3)ncnc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(CC)ncnc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(I)ncnc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C17H18N6O2.C16H18N6O2.C15H16N6O2.C14H13IN6O2/c1-11-5-3-4-6-14(11)25-9-13-15(12-7-8-12)18-10-19-16(13)23-17(24)22(2)20-21-23;1-4-13-12(9-24-14-8-6-5-7-11(14)2)15(18-10-17-13)22-16(23)21(3)19-20-22;1-10-6-4-5-7-13(10)23-8-12-11(2)16-9-17-14(12)21-15(22)20(3)18-19-21;1-9-5-3-4-6-11(9)23-7-10-12(15)16-8-17-13(10)21-14(22)20(2)18-19-21/h3-6,10,12H,7-9H2,1-2H3;5-8,10H,4,9H2,1-3H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3/i3T;5T;4T;3T
InChIKeyRUNJRGPCUWPJHL-AVJLAINKSA-N
XLogP4.93
TPSA350.88 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001409.30
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one with MolForge

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Related Compounds

1-[3-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-[3-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]tetrazol-5-one
CID 158125838
1-[5-cyclopropyl-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one;1-[5-ethyl-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one;1-[5-iodo-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one;1-methyl-4-[5-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]tetrazol-5-one
CID 158705386
1-[1-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]imidazol-4-yl]-4-methyltetrazol-5-one
CID 140740317
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740561
1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
CID 140740837
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
CID 140740632
1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740780
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740437

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one?
The IUPAC name of 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one (CID 160732495) is 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one.
What is the SMILES notation for 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one?
The canonical SMILES for 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one is [3H]c1ccc(OCc2c(C)ncnc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(C3CC3)ncnc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(CC)ncnc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(I)ncnc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one?
The InChIKey is RUNJRGPCUWPJHL-AVJLAINKSA-N. The full InChI is InChI=1S/C17H18N6O2.C16H18N6O2.C15H16N6O2.C14H13IN6O2/c1-11-5-3-4-6-14(11)25-9-13-15(12-7-8-12)18-10-19-16(13)23-17(24)22(2)20-21-23;1-4-13-12(9-24-14-8-6-5-7-11(14)2)15(18-10-17-13)22-16(23)21(3)19-20-22;1-10-6-4-5-7-13(10)23-8-12-11(2)16-9-17-14(12)21-15(22)20(3)18-19-21;1-9-5-3-4-6-11(9)23-7-10-12(15)16-8-17-13(10)21-14(22)20(2)18-19-21/h3-6,10,12H,7-9H2,1-2H3;5-8,10H,4,9H2,1-3H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3/i3T;5T;4T;3T.
What are the key properties of 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one?
1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one has a molecular weight of 1409.30 g/mol, XLogP of 4.93, 18 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-ethyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-[6-iodo-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]-4-methyltetrazol-5-one;1-methyl-4-[6-methyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrimidin-4-yl]tetrazol-5-one is sourced from PubChem (CID 160732495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).