1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone

C18H22ClN5O — CID 112914975

IUPAC1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)cc(NCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C18H22ClN5O/c1-13-11-17(20-12-15-3-5-16(19)6-4-15)22-18(21-13)24-9-7-23(8-10-24)14(2)25/h3-6,11H,7-10,12H2,1-2H3,(H,20,21,22)
InChIKeyPIBWVYAZLKEJQR-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.72
Rot. Bonds4

About 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 112914975) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID112914975
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)cc(NCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C18H22ClN5O/c1-13-11-17(20-12-15-3-5-16(19)6-4-15)22-18(21-13)24-9-7-23(8-10-24)14(2)25/h3-6,11H,7-10,12H2,1-2H3,(H,20,21,22)
InChIKeyPIBWVYAZLKEJQR-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914973
1-[4-[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914977
1-[4-[4-[2-(3-chlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915022
ethyl 4-[4-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112919741
1-[4-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914983
1-[4-[4-methyl-6-(prop-2-enylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112907704
1-[4-[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915036
1-[4-[4-(tert-butylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915012
1-[4-[4-(3,4-dichloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915095
[1-(4-chlorophenyl)cyclopentyl]-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346119
1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947004
4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914652

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone (CID 112914975) is 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(C)cc(NCc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is PIBWVYAZLKEJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-13-11-17(20-12-15-3-5-16(19)6-4-15)22-18(21-13)24-9-7-23(8-10-24)14(2)25/h3-6,11H,7-10,12H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 359.86 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112914975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).