ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C17H20N6O3S — CID 3800235

IUPACethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2C)N(C)C(=O)NC1c1ccccc1
InChIInChI=1S/C17H20N6O3S/c1-4-26-15(24)13-12(10-27-17-19-20-21-23(17)3)22(2)16(25)18-14(13)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3,(H,18,25)
InChIKeyYNEZYSHETMQTLY-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.52
Rot. Bonds6

About ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3800235) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3800235
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Nameethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2C)N(C)C(=O)NC1c1ccccc1
InChIInChI=1S/C17H20N6O3S/c1-4-26-15(24)13-12(10-27-17-19-20-21-23(17)3)22(2)16(25)18-14(13)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3,(H,18,25)
InChIKeyYNEZYSHETMQTLY-UHFFFAOYSA-N
XLogP1.52
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 3800235) is ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnnn2C)N(C)C(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YNEZYSHETMQTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-4-26-15(24)13-12(10-27-17-19-20-21-23(17)3)22(2)16(25)18-14(13)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3,(H,18,25).
What are the key properties of ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3800235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).