1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

C21H17N5O4 — CID 55835510

IUPAC1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)c1
InChIInChI=1S/C21H17N5O4/c1-2-12-4-3-5-14(8-12)24-17(27)11-23-19(28)13-9-16-18(22-10-13)26(15-6-7-15)21(30)25-20(16)29/h1,3-5,8-10,15H,6-7,11H2,(H,23,28)(H,24,27)(H,25,29,30)
InChIKeyYSRRDIDEWUYGKW-UHFFFAOYSA-N
MW403.40 g/mol
LogP0.77
Rot. Bonds5

About 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55835510) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID55835510
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)c1
InChIInChI=1S/C21H17N5O4/c1-2-12-4-3-5-14(8-12)24-17(27)11-23-19(28)13-9-16-18(22-10-13)26(15-6-7-15)21(30)25-20(16)29/h1,3-5,8-10,15H,6-7,11H2,(H,23,28)(H,24,27)(H,25,29,30)
InChIKeyYSRRDIDEWUYGKW-UHFFFAOYSA-N
XLogP0.77
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 55835510) is 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YSRRDIDEWUYGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-2-12-4-3-5-14(8-12)24-17(27)11-23-19(28)13-9-16-18(22-10-13)26(15-6-7-15)21(30)25-20(16)29/h1,3-5,8-10,15H,6-7,11H2,(H,23,28)(H,24,27)(H,25,29,30).
What are the key properties of 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55835510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).