[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone

C27H31ClN4O3 — CID 4617354

IUPAC[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN4O3/c1-5-24-23(16-19-6-8-20(28)9-7-19)26(30-18(2)29-24)31-12-14-32(15-13-31)27(33)22-11-10-21(34-3)17-25(22)35-4/h6-11,17H,5,12-16H2,1-4H3
InChIKeyMODUONLBWHYVOD-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.57
Rot. Bonds7

About [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone

[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 4617354) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID4617354
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN4O3/c1-5-24-23(16-19-6-8-20(28)9-7-19)26(30-18(2)29-24)31-12-14-32(15-13-31)27(33)22-11-10-21(34-3)17-25(22)35-4/h6-11,17H,5,12-16H2,1-4H3
InChIKeyMODUONLBWHYVOD-UHFFFAOYSA-N
XLogP4.57
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42664861
(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802089
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 1027771
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4564256
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 42775057
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486
4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one
CID 4182938
cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029658
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 3690499
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 4617354) is [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone is CCc1nc(C)nc(N2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c1Cc1ccc(Cl)cc1.
What is the InChIKey of [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is MODUONLBWHYVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-5-24-23(16-19-6-8-20(28)9-7-19)26(30-18(2)29-24)31-12-14-32(15-13-31)27(33)22-11-10-21(34-3)17-25(22)35-4/h6-11,17H,5,12-16H2,1-4H3.
What are the key properties of [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 495.02 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 4617354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).