2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide

C15H18N6O — CID 69247814

IUPAC2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C15H18N6O/c16-14(22)13-5-6-18-15(20-13)19-11-1-3-12(4-2-11)21-9-7-17-8-10-21/h1-6,17H,7-10H2,(H2,16,22)(H,18,19,20)
InChIKeyZZZMDHLFWHZLLR-UHFFFAOYSA-N
MW298.35 g/mol
LogP0.73
Rot. Bonds4

About 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide

2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide (PubChem CID 69247814) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
PubChem CID69247814
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C15H18N6O/c16-14(22)13-5-6-18-15(20-13)19-11-1-3-12(4-2-11)21-9-7-17-8-10-21/h1-6,17H,7-10H2,(H2,16,22)(H,18,19,20)
InChIKeyZZZMDHLFWHZLLR-UHFFFAOYSA-N
XLogP0.73
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide (CID 69247814) is 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide is NC(=O)c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is ZZZMDHLFWHZLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c16-14(22)13-5-6-18-15(20-13)19-11-1-3-12(4-2-11)21-9-7-17-8-10-21/h1-6,17H,7-10H2,(H2,16,22)(H,18,19,20).
What are the key properties of 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide?
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 69247814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).