1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide

C18H18N4O3S — CID 39630963

IUPAC1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)c2ccc(C(=O)NCCSc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C18H18N4O3S/c1-21-15-13(17(24)22(2)18(21)25)8-9-14(20-15)16(23)19-10-11-26-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,23)
InChIKeyIKWSATFZJOKTMR-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.15
Rot. Bonds5

About 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide

1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 39630963) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide
PubChem CID39630963
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)c2ccc(C(=O)NCCSc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C18H18N4O3S/c1-21-15-13(17(24)22(2)18(21)25)8-9-14(20-15)16(23)19-10-11-26-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,23)
InChIKeyIKWSATFZJOKTMR-UHFFFAOYSA-N
XLogP1.15
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide (CID 39630963) is 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide is Cn1c(=O)c2ccc(C(=O)NCCSc3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is IKWSATFZJOKTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-21-15-13(17(24)22(2)18(21)25)8-9-14(20-15)16(23)19-10-11-26-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,23).
What are the key properties of 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide?
1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 39630963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).