1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide

C18H16N8O3S — CID 55609025

IUPAC1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)c1
InChIInChI=1S/C18H16N8O3S/c1-24-14-12(16(28)25(2)18(24)29)7-8-13(20-14)15(27)19-10-5-4-6-11(9-10)26-17(30-3)21-22-23-26/h4-9H,1-3H3,(H,19,27)
InChIKeyZARXLNYMSMOGCP-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.58
Rot. Bonds4

About 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide

1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 55609025) has the molecular formula C18H16N8O3S and a molecular weight of 424.45 g/mol. Its IUPAC name is 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
PubChem CID55609025
Molecular FormulaC18H16N8O3S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Name1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)c1
InChIInChI=1S/C18H16N8O3S/c1-24-14-12(16(28)25(2)18(24)29)7-8-13(20-14)15(27)19-10-5-4-6-11(9-10)26-17(30-3)21-22-23-26/h4-9H,1-3H3,(H,19,27)
InChIKeyZARXLNYMSMOGCP-UHFFFAOYSA-N
XLogP0.58
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
N-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 55577042
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 78860229
3-(dimethylamino)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679896
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 55582809
5-bromo-2-chloro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 39126999
3-chloro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 55608971
6-chloro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1H-indole-2-carboxamide
CID 56510585
2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 38680986
4-fluoro-2-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55966320

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide (CID 55609025) is 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide is CSc1nnnn1-c1cccc(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)c1.
What is the InChIKey of 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is ZARXLNYMSMOGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O3S/c1-24-14-12(16(28)25(2)18(24)29)7-8-13(20-14)15(27)19-10-5-4-6-11(9-10)26-17(30-3)21-22-23-26/h4-9H,1-3H3,(H,19,27).
What are the key properties of 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 55609025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).