6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione

C17H19N7O4S — CID 2473036

IUPAC6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N7O4S/c1-9-5-6-12(28-4)10(7-9)24-16(19-20-21-24)29-8-11(25)13-14(18)22(2)17(27)23(3)15(13)26/h5-7H,8,18H2,1-4H3
InChIKeyJUYFWZALHVJPDD-UHFFFAOYSA-N
MW417.45 g/mol
LogP-0.07
Rot. Bonds6

About 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2473036) has the molecular formula C17H19N7O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2473036
Molecular FormulaC17H19N7O4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N7O4S/c1-9-5-6-12(28-4)10(7-9)24-16(19-20-21-24)29-8-11(25)13-14(18)22(2)17(27)23(3)15(13)26/h5-7H,8,18H2,1-4H3
InChIKeyJUYFWZALHVJPDD-UHFFFAOYSA-N
XLogP-0.07
TPSA139.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2689745
N-(2-methoxyethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2608749
1-(3,4-dimethoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2485459
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3432568
N-butyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 8682840
1-(2-methoxy-5-methylphenyl)-5-methylsulfanyltetrazole
CID 8897883
N-(4-acetylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609128
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080
ethyl 1-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 16534943
6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4028491

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2473036) is 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc(C)cc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is JUYFWZALHVJPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4S/c1-9-5-6-12(28-4)10(7-9)24-16(19-20-21-24)29-8-11(25)13-14(18)22(2)17(27)23(3)15(13)26/h5-7H,8,18H2,1-4H3.
What are the key properties of 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 417.45 g/mol, XLogP of -0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2473036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).