(4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone

C22H31N5O — CID 109331519

IUPAC(4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
SMILESCCCCN(C)c1nc(C)cc(C(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H31N5O/c1-4-5-11-25(3)22-23-18(2)16-20(24-22)21(28)27-14-12-26(13-15-27)17-19-9-7-6-8-10-19/h6-10,16H,4-5,11-15,17H2,1-3H3
InChIKeyHUNPNGWUALDAMO-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.98
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone (PubChem CID 109331519) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
PubChem CID109331519
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name(4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
SMILESCCCCN(C)c1nc(C)cc(C(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H31N5O/c1-4-5-11-25(3)22-23-18(2)16-20(24-22)21(28)27-14-12-26(13-15-27)17-19-9-7-6-8-10-19/h6-10,16H,4-5,11-15,17H2,1-3H3
InChIKeyHUNPNGWUALDAMO-UHFFFAOYSA-N
XLogP2.98
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[2-(dipropylamino)-6-methylpyrimidin-4-yl]methanone
CID 109331521
[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326191
1-[4-[2-[butyl(methyl)amino]-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326695
[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322452
azepan-1-yl-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
CID 109328241
2-[butyl(methyl)amino]-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109333535
2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine
CID 112922133
3-(4-benzylpiperazine-1-carbonyl)-N-butyl-N-methylbenzamide
CID 109055636
[2-(N-ethylanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325932
1-(4-benzylpiperazin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109026864
[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109328238
(4-benzylpiperidin-1-yl)-[2-[butyl(methyl)amino]pyrimidin-4-yl]methanone
CID 109312199

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone (CID 109331519) is (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone is CCCCN(C)c1nc(C)cc(C(=O)N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone?
The InChIKey is HUNPNGWUALDAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-4-5-11-25(3)22-23-18(2)16-20(24-22)21(28)27-14-12-26(13-15-27)17-19-9-7-6-8-10-19/h6-10,16H,4-5,11-15,17H2,1-3H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109331519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).