[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone

C22H20ClFN4O2 — CID 121167892

IUPAC[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone
SMILESO=C(c1cc(OCc2ccccc2)ncn1)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H20ClFN4O2/c23-18-12-17(6-7-19(18)24)27-8-10-28(11-9-27)22(29)20-13-21(26-15-25-20)30-14-16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2
InChIKeyDPGPUWJRNLEEMN-UHFFFAOYSA-N
MW426.88 g/mol
LogP3.81
Rot. Bonds5

About [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone

[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone (PubChem CID 121167892) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone
PubChem CID121167892
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone
SMILESO=C(c1cc(OCc2ccccc2)ncn1)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H20ClFN4O2/c23-18-12-17(6-7-19(18)24)27-8-10-28(11-9-27)22(29)20-13-21(26-15-25-20)30-14-16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2
InChIKeyDPGPUWJRNLEEMN-UHFFFAOYSA-N
XLogP3.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-phenylmethoxypyrimidine-4-carbonyl)piperidine-4-carboxamide
CID 91816326
4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147360
oxolan-2-yl-[4-(6-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]methanone
CID 121168031
(4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone
CID 121167503
6-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 42161951
(6-methoxypyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 121167441
[4-(3-chlorophenyl)piperazin-1-yl]-(6-methylpyrimidin-4-yl)methanone
CID 110854458
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113076911
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
ethyl 1-(6-phenylmethoxypyrimidine-4-carbonyl)piperidine-3-carboxylate
CID 121167757
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]methanone
CID 121114387

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone (CID 121167892) is [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone is O=C(c1cc(OCc2ccccc2)ncn1)N1CCN(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone?
The InChIKey is DPGPUWJRNLEEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c23-18-12-17(6-7-19(18)24)27-8-10-28(11-9-27)22(29)20-13-21(26-15-25-20)30-14-16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2.
What are the key properties of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone?
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone has a molecular weight of 426.88 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone is sourced from PubChem (CID 121167892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).