N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide

C22H31N5O — CID 109321427

IUPACN-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(C)nc(N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C22H31N5O/c1-6-16(3)23-21(28)19-14-17(4)24-22(25-19)27-12-10-26(11-13-27)20-9-7-8-15(2)18(20)5/h7-9,14,16H,6,10-13H2,1-5H3,(H,23,28)
InChIKeyMNMXSUHTKBFWJI-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.26
Rot. Bonds5

About N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide

N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109321427) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
PubChem CID109321427
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(C)nc(N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C22H31N5O/c1-6-16(3)23-21(28)19-14-17(4)24-22(25-19)27-12-10-26(11-13-27)20-9-7-8-15(2)18(20)5/h7-9,14,16H,6,10-13H2,1-5H3,(H,23,28)
InChIKeyMNMXSUHTKBFWJI-UHFFFAOYSA-N
XLogP3.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109297333
N-butan-2-yl-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
CID 109321429
N-butan-2-yl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzamide
CID 109044078
N-butan-2-yl-2-(2,3-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109321464
N-butan-2-yl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109297331
2-(4-acetylpiperazin-1-yl)-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319468
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 112908138
2-(4-acetylpiperazin-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109326608
N-butan-2-yl-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109297335
N-butan-2-yl-6-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpyrimidine-4-carboxamide
CID 109362561
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8582991
N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112883531

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide (CID 109321427) is N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide is CCC(C)NC(=O)c1cc(C)nc(N2CCN(c3cccc(C)c3C)CC2)n1.
What is the InChIKey of N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is MNMXSUHTKBFWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-6-16(3)23-21(28)19-14-17(4)24-22(25-19)27-12-10-26(11-13-27)20-9-7-8-15(2)18(20)5/h7-9,14,16H,6,10-13H2,1-5H3,(H,23,28).
What are the key properties of N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide?
N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109321427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).