N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide

C21H17ClN4O3S — CID 16842031

IUPACN-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1Cl
InChIInChI=1S/C21H17ClN4O3S/c22-16-7-2-1-5-14(16)11-24-18(27)13-25-17-8-3-9-23-19(17)20(28)26(21(25)29)12-15-6-4-10-30-15/h1-10H,11-13H2,(H,24,27)
InChIKeyUWLRSEIURBHBFG-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.64
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 16842031) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID16842031
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1Cl
InChIInChI=1S/C21H17ClN4O3S/c22-16-7-2-1-5-14(16)11-24-18(27)13-25-17-8-3-9-23-19(17)20(28)26(21(25)29)12-15-6-4-10-30-15/h1-10H,11-13H2,(H,24,27)
InChIKeyUWLRSEIURBHBFG-UHFFFAOYSA-N
XLogP2.64
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide (CID 16842031) is N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide is O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is UWLRSEIURBHBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c22-16-7-2-1-5-14(16)11-24-18(27)13-25-17-8-3-9-23-19(17)20(28)26(21(25)29)12-15-6-4-10-30-15/h1-10H,11-13H2,(H,24,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 440.91 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 16842031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).