2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide

C24H27N7O3 — CID 44594938

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C(N)=O)c1
InChIInChI=1S/C24H27N7O3/c1-16(32)30-10-12-31(13-11-30)19-8-6-17(7-9-19)28-24-26-15-21(22(25)33)23(29-24)27-18-4-3-5-20(14-18)34-2/h3-9,14-15H,10-13H2,1-2H3,(H2,25,33)(H2,26,27,28,29)
InChIKeyFJUKIPMCEFHCDC-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.74
Rot. Bonds7

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide (PubChem CID 44594938) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide
PubChem CID44594938
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C(N)=O)c1
InChIInChI=1S/C24H27N7O3/c1-16(32)30-10-12-31(13-11-30)19-8-6-17(7-9-19)28-24-26-15-21(22(25)33)23(29-24)27-18-4-3-5-20(14-18)34-2/h3-9,14-15H,10-13H2,1-2H3,(H2,25,33)(H2,26,27,28,29)
InChIKeyFJUKIPMCEFHCDC-UHFFFAOYSA-N
XLogP2.74
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide (CID 44594938) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide is COc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C(N)=O)c1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide?
The InChIKey is FJUKIPMCEFHCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-16(32)30-10-12-31(13-11-30)19-8-6-17(7-9-19)28-24-26-15-21(22(25)33)23(29-24)27-18-4-3-5-20(14-18)34-2/h3-9,14-15H,10-13H2,1-2H3,(H2,25,33)(H2,26,27,28,29).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44594938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).