4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide

C21H28N6O2 — CID 110086100

IUPAC4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide
SMILESCc1cc(Nc2cccc(C(=O)N3CCN(C)C(C(=O)N(C)C)C3)c2)nc(C)n1
InChIInChI=1S/C21H28N6O2/c1-14-11-19(23-15(2)22-14)24-17-8-6-7-16(12-17)20(28)27-10-9-26(5)18(13-27)21(29)25(3)4/h6-8,11-12,18H,9-10,13H2,1-5H3,(H,22,23,24)
InChIKeyFLARFOQHGJCTIS-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.68
Rot. Bonds4

About 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide

4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide (PubChem CID 110086100) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide
PubChem CID110086100
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide
SMILESCc1cc(Nc2cccc(C(=O)N3CCN(C)C(C(=O)N(C)C)C3)c2)nc(C)n1
InChIInChI=1S/C21H28N6O2/c1-14-11-19(23-15(2)22-14)24-17-8-6-7-16(12-17)20(28)27-10-9-26(5)18(13-27)21(29)25(3)4/h6-8,11-12,18H,9-10,13H2,1-5H3,(H,22,23,24)
InChIKeyFLARFOQHGJCTIS-UHFFFAOYSA-N
XLogP1.68
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 129453372
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124951536
N,N,1-trimethyl-4-(1-methylpyrazole-4-carbonyl)piperazine-2-carboxamide
CID 110086004
1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110149427
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
CID 110085831
(2R)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
CID 124997001
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538843

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide?
The IUPAC name of 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide (CID 110086100) is 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide.
What is the SMILES notation for 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide?
The canonical SMILES for 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide is Cc1cc(Nc2cccc(C(=O)N3CCN(C)C(C(=O)N(C)C)C3)c2)nc(C)n1.
What is the InChIKey of 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide?
The InChIKey is FLARFOQHGJCTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-14-11-19(23-15(2)22-14)24-17-8-6-7-16(12-17)20(28)27-10-9-26(5)18(13-27)21(29)25(3)4/h6-8,11-12,18H,9-10,13H2,1-5H3,(H,22,23,24).
What are the key properties of 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide?
4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide is sourced from PubChem (CID 110086100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).