N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide

C23H28N4O3S — CID 55569397

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCn1c(=O)[nH]c(=O)c2c(C(=O)NCCSc3ccc(C)cc3)cc(C(C)C)nc21
InChIInChI=1S/C23H28N4O3S/c1-5-11-27-20-19(22(29)26-23(27)30)17(13-18(25-20)14(2)3)21(28)24-10-12-31-16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,24,28)(H,26,29,30)
InChIKeyYQHMNACPGXFKIM-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.45
Rot. Bonds8

About N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide

N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 55569397) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID55569397
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCn1c(=O)[nH]c(=O)c2c(C(=O)NCCSc3ccc(C)cc3)cc(C(C)C)nc21
InChIInChI=1S/C23H28N4O3S/c1-5-11-27-20-19(22(29)26-23(27)30)17(13-18(25-20)14(2)3)21(28)24-10-12-31-16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,24,28)(H,26,29,30)
InChIKeyYQHMNACPGXFKIM-UHFFFAOYSA-N
XLogP3.45
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide (CID 55569397) is N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide is CCCn1c(=O)[nH]c(=O)c2c(C(=O)NCCSc3ccc(C)cc3)cc(C(C)C)nc21.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YQHMNACPGXFKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-5-11-27-20-19(22(29)26-23(27)30)17(13-18(25-20)14(2)3)21(28)24-10-12-31-16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,24,28)(H,26,29,30).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide?
N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 55569397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).