N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide

C20H28N6O — CID 109296654

IUPACN-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C20H28N6O/c1-3-4-10-21-19(27)18-9-11-22-20(24-18)23-16-5-7-17(8-6-16)26-14-12-25(2)13-15-26/h5-9,11H,3-4,10,12-15H2,1-2H3,(H,21,27)(H,22,23,24)
InChIKeyWXWQKHKXQMBIDU-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.50
Rot. Bonds7

About N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide

N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide (PubChem CID 109296654) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
PubChem CID109296654
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC NameN-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C20H28N6O/c1-3-4-10-21-19(27)18-9-11-22-20(24-18)23-16-5-7-17(8-6-16)26-14-12-25(2)13-15-26/h5-9,11H,3-4,10,12-15H2,1-2H3,(H,21,27)(H,22,23,24)
InChIKeyWXWQKHKXQMBIDU-UHFFFAOYSA-N
XLogP2.50
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-butyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2,6-dicarboxamide
CID 109094346
2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312095
2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312120
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
N-(2-methoxyethyl)-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109299931
N-(2-methylpropyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109297037
5-[4-(4-methylpiperazin-1-yl)anilino]-N-propylpyridine-2-carboxamide
CID 109179197
2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312124
N-butyl-2-(2,6-difluoroanilino)pyrimidine-4-carboxamide
CID 109296690
5-(4-methylpiperazin-1-yl)-N-pentylpyridine-2-carboxamide
CID 109186486
2-(4-chloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295039

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide (CID 109296654) is N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide is CCCCNC(=O)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide?
The InChIKey is WXWQKHKXQMBIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-3-4-10-21-19(27)18-9-11-22-20(24-18)23-16-5-7-17(8-6-16)26-14-12-25(2)13-15-26/h5-9,11H,3-4,10,12-15H2,1-2H3,(H,21,27)(H,22,23,24).
What are the key properties of N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide?
N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109296654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).