2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one

C18H23ClN4O — CID 45484934

IUPAC2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one
SMILESC[C@@H]1CNCCN1c1cc(=O)n(C)c(CCc2ccccc2Cl)n1
InChIInChI=1S/C18H23ClN4O/c1-13-12-20-9-10-23(13)17-11-18(24)22(2)16(21-17)8-7-14-5-3-4-6-15(14)19/h3-6,11,13,20H,7-10,12H2,1-2H3/t13-/m1/s1
InChIKeyHRHQMKIXYWKXST-CYBMUJFWSA-N
MW346.86 g/mol
LogP2.02
Rot. Bonds4

About 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one

2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one (PubChem CID 45484934) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one
PubChem CID45484934
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one
SMILESC[C@@H]1CNCCN1c1cc(=O)n(C)c(CCc2ccccc2Cl)n1
InChIInChI=1S/C18H23ClN4O/c1-13-12-20-9-10-23(13)17-11-18(24)22(2)16(21-17)8-7-14-5-3-4-6-15(14)19/h3-6,11,13,20H,7-10,12H2,1-2H3/t13-/m1/s1
InChIKeyHRHQMKIXYWKXST-CYBMUJFWSA-N
XLogP2.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-phenethyl-6-(piperazin-1-yl)pyrimidin-4(3H)-one
CID 45484869
2-(3-chlorophenethyl)-3-methyl-6-(piperazin-1-yl)pyrimidin-4(3H)-one
CID 45484886
(R)-3-methyl-6-(2-methylpiperazin-1-yl)-2-phenethylpyrimidin-4(3H)-one
CID 45484902
(R)-2-(3-chlorophenethyl)-3-methyl-6-(2-methylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 45484903
(R)-3-methyl-2-(2-methylphenethyl)-6-(2-methylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 45484945
(R)-3-methyl-6-(2-methylpiperazin-1-yl)-2-(2-(trifluoromethyl)phenethyl)pyrimidin-4(3H)-one
CID 45484946
2-(2-chlorophenethyl)-3-ethyl-6-(piperazin-1-yl)pyrimidin-4(3H)-one
CID 45484972
2-[[2-(2-Chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]amino]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16290707
6-(3-chlorophenethyl)-3-methyl-2-(piperazin-1-yl)pyrimidin-4(3H)-one
CID 45484757
2-(2,6-Dichlorobenzyl)-5-[(4-ethylpiperazin-1-yl)carbonyl]pyrimidin-4-ol
CID 70777849
2-(2,6-Dichlorobenzyl)-5-(piperazin-1-ylcarbonyl)pyrimidin-4-ol
CID 72918311
2-(3-chlorobenzyl)-6-piperidin-4-ylpyrimidin-4(3H)-one
CID 135952159

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one (CID 45484934) is 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one is C[C@@H]1CNCCN1c1cc(=O)n(C)c(CCc2ccccc2Cl)n1.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one?
The InChIKey is HRHQMKIXYWKXST-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-13-12-20-9-10-23(13)17-11-18(24)22(2)16(21-17)8-7-14-5-3-4-6-15(14)19/h3-6,11,13,20H,7-10,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one?
2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one has a molecular weight of 346.86 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethyl]-3-methyl-6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 45484934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).