1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone

C18H22N6O2 — CID 109326676

IUPAC1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(C)nc(NCc3ccncc3)n2)CC1
InChIInChI=1S/C18H22N6O2/c1-13-11-16(17(26)24-9-7-23(8-10-24)14(2)25)22-18(21-13)20-12-15-3-5-19-6-4-15/h3-6,11H,7-10,12H2,1-2H3,(H,20,21,22)
InChIKeyNUHQQJUUMXZCJY-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.10
Rot. Bonds4

About 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109326676) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID109326676
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(C)nc(NCc3ccncc3)n2)CC1
InChIInChI=1S/C18H22N6O2/c1-13-11-16(17(26)24-9-7-23(8-10-24)14(2)25)22-18(21-13)20-12-15-3-5-19-6-4-15/h3-6,11H,7-10,12H2,1-2H3,(H,20,21,22)
InChIKeyNUHQQJUUMXZCJY-UHFFFAOYSA-N
XLogP1.10
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326662
(3-methylpiperidin-1-yl)-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109330133
[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325870
1-[4-[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326670
[2-(benzylamino)-6-methylpyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109327103
[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322458
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109327801
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109329875
[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322449
6-methyl-N-propyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109319095
N-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326748
N,6-dimethyl-N-phenyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109330141

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone (CID 109326676) is 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(C)nc(NCc3ccncc3)n2)CC1.
What is the InChIKey of 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is NUHQQJUUMXZCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-13-11-16(17(26)24-9-7-23(8-10-24)14(2)25)22-18(21-13)20-12-15-3-5-19-6-4-15/h3-6,11H,7-10,12H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109326676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).