2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide

C24H26ClN5O2 — CID 42847751

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide
SMILESCOc1nc(N2CCN(c3cccc(Cl)c3)CC2)ncc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C24H26ClN5O2/c1-17(18-7-4-3-5-8-18)27-22(31)21-16-26-24(28-23(21)32-2)30-13-11-29(12-14-30)20-10-6-9-19(25)15-20/h3-10,15-17H,11-14H2,1-2H3,(H,27,31)
InChIKeyGVDOOEXKVGAOJH-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.96
Rot. Bonds6

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide

2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide (PubChem CID 42847751) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide
PubChem CID42847751
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide
SMILESCOc1nc(N2CCN(c3cccc(Cl)c3)CC2)ncc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C24H26ClN5O2/c1-17(18-7-4-3-5-8-18)27-22(31)21-16-26-24(28-23(21)32-2)30-13-11-29(12-14-30)20-10-6-9-19(25)15-20/h3-10,15-17H,11-14H2,1-2H3,(H,27,31)
InChIKeyGVDOOEXKVGAOJH-UHFFFAOYSA-N
XLogP3.96
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-cyclopropyl-4-methoxypyrimidine-5-carboxamide
CID 46037111
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46043725
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890706
4-(3-chlorophenyl)-N-[(1S)-1-pyridin-4-ylethyl]piperazine-1-carboxamide
CID 33433718
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179502
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338891
N-(1-phenylethyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109188874
2-(4-ethylpiperazin-1-yl)-N-[1-(4-methoxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
CID 66505259
[4-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20959527
2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxy-N-propylpyrimidine-5-carboxamide
CID 46037159
2-(azepan-1-yl)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256389

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide (CID 42847751) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide is COc1nc(N2CCN(c3cccc(Cl)c3)CC2)ncc1C(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide?
The InChIKey is GVDOOEXKVGAOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-17(18-7-4-3-5-8-18)27-22(31)21-16-26-24(28-23(21)32-2)30-13-11-29(12-14-30)20-10-6-9-19(25)15-20/h3-10,15-17H,11-14H2,1-2H3,(H,27,31).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide?
2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide has a molecular weight of 451.96 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-methoxy-N-(1-phenylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 42847751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).