2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C20H20ClN5O — CID 71800021

IUPAC2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C20H20ClN5O/c21-17-5-3-16(4-6-17)13-20(27)26-11-9-25(10-12-26)19-14-18(22-15-23-19)24-7-1-2-8-24/h1-8,14-15H,9-13H2
InChIKeyBZXLIFNHKSNJDF-UHFFFAOYSA-N
MW381.87 g/mol
LogP2.81
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 71800021) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID71800021
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C20H20ClN5O/c21-17-5-3-16(4-6-17)13-20(27)26-11-9-25(10-12-26)19-14-18(22-15-23-19)24-7-1-2-8-24/h1-8,14-15H,9-13H2
InChIKeyBZXLIFNHKSNJDF-UHFFFAOYSA-N
XLogP2.81
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56699287
2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122341998
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122342077
4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342123
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122342034
2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56921521
N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341881
cyclopropyl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 71800031
N-(5-chloro-2-methoxyphenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341864
(4-bromophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342182
2-(2-chlorophenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122337187

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 71800021) is 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is BZXLIFNHKSNJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-17-5-3-16(4-6-17)13-20(27)26-11-9-25(10-12-26)19-14-18(22-15-23-19)24-7-1-2-8-24/h1-8,14-15H,9-13H2.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 381.87 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71800021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).