1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone

C22H29N5O2 — CID 112853886

IUPAC1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCCCCN(C)c1cc(C(=O)N2CCN(C(C)=O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H29N5O2/c1-4-5-11-25(3)20-16-19(23-21(24-20)18-9-7-6-8-10-18)22(29)27-14-12-26(13-15-27)17(2)28/h6-10,16H,4-5,11-15H2,1-3H3
InChIKeyPALKBYPEYVJXHJ-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.68
Rot. Bonds6

About 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 112853886) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID112853886
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCCCCN(C)c1cc(C(=O)N2CCN(C(C)=O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H29N5O2/c1-4-5-11-25(3)20-16-19(23-21(24-20)18-9-7-6-8-10-18)22(29)27-14-12-26(13-15-27)17(2)28/h6-10,16H,4-5,11-15H2,1-3H3
InChIKeyPALKBYPEYVJXHJ-UHFFFAOYSA-N
XLogP2.68
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 112853871
1-[4-[2-[butyl(methyl)amino]-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326695
[6-[butyl(methyl)amino]-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365564
1-[4-[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 112851714
6-[butyl(methyl)amino]-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112854397
[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 112852230
N-dodecyl-N-methyl-2,6-diphenylpyrimidin-4-amine
CID 59340739
(4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
CID 109331519
ethyl 4-[6-[butyl(methyl)amino]pyridazine-3-carbonyl]piperazine-1-carboxylate
CID 109123862
[6-[butyl(methyl)amino]pyrimidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 109352986
6-(dimethylamino)-2-phenylpyrimidine-4-carboxylic acid
CID 82170133
[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326191

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone (CID 112853886) is 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone is CCCCN(C)c1cc(C(=O)N2CCN(C(C)=O)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is PALKBYPEYVJXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-5-11-25(3)20-16-19(23-21(24-20)18-9-7-6-8-10-18)22(29)27-14-12-26(13-15-27)17(2)28/h6-10,16H,4-5,11-15H2,1-3H3.
What are the key properties of 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 395.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112853886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).