1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C23H29ClN4O2 — CID 83281387

IUPAC1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C3CC3)nc(COC)c2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-3-21(29)27-9-11-28(12-10-27)23-19(14-16-5-4-6-18(24)13-16)20(15-30-2)25-22(26-23)17-7-8-17/h4-6,13,17H,3,7-12,14-15H2,1-2H3
InChIKeyUTZCAYDCCFSMEH-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.80
Rot. Bonds7

About 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 83281387) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID83281387
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C3CC3)nc(COC)c2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-3-21(29)27-9-11-28(12-10-27)23-19(14-16-5-4-6-18(24)13-16)20(15-30-2)25-22(26-23)17-7-8-17/h4-6,13,17H,3,7-12,14-15H2,1-2H3
InChIKeyUTZCAYDCCFSMEH-UHFFFAOYSA-N
XLogP3.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 83279967
1-[4-[2-cyclopropyl-5-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 83286574
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
CID 42811079
2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633193
4-[2-cyclopropyl-5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286342
cyclobutyl-[4-[2-cyclopropyl-5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 83286539
1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 91633040
1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 83279385
2-methoxy-1-[4-[6-(methoxymethyl)-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 42811120
4-[6-(methoxymethyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83286397
1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 83287112
1-[(3S)-3-[(3-chlorophenyl)methoxy]piperidin-1-yl]propan-1-one
CID 93223396

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 83281387) is 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(C3CC3)nc(COC)c2Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is UTZCAYDCCFSMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-3-21(29)27-9-11-28(12-10-27)23-19(14-16-5-4-6-18(24)13-16)20(15-30-2)25-22(26-23)17-7-8-17/h4-6,13,17H,3,7-12,14-15H2,1-2H3.
What are the key properties of 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 428.96 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 83281387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).