2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide

C15H16ClN5O — CID 58014735

IUPAC2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(Cl)cc2)nc1NC1CCC1
InChIInChI=1S/C15H16ClN5O/c16-9-4-6-11(7-5-9)20-15-18-8-12(13(17)22)14(21-15)19-10-2-1-3-10/h4-8,10H,1-3H2,(H2,17,22)(H2,18,19,20,21)
InChIKeyKLIJBGIQCPNQBE-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.94
Rot. Bonds5

About 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide

2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide (PubChem CID 58014735) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide
PubChem CID58014735
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(Cl)cc2)nc1NC1CCC1
InChIInChI=1S/C15H16ClN5O/c16-9-4-6-11(7-5-9)20-15-18-8-12(13(17)22)14(21-15)19-10-2-1-3-10/h4-8,10H,1-3H2,(H2,17,22)(H2,18,19,20,21)
InChIKeyKLIJBGIQCPNQBE-UHFFFAOYSA-N
XLogP2.94
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide (CID 58014735) is 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(Cl)cc2)nc1NC1CCC1.
What is the InChIKey of 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide?
The InChIKey is KLIJBGIQCPNQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c16-9-4-6-11(7-5-9)20-15-18-8-12(13(17)22)14(21-15)19-10-2-1-3-10/h4-8,10H,1-3H2,(H2,17,22)(H2,18,19,20,21).
What are the key properties of 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide?
2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide has a molecular weight of 317.78 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-(cyclobutylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58014735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).