[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone

C27H29FN4O2 — CID 83286355

IUPAC[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)C3CCOC3)CC2)c1Cc1ccccc1F
InChIInChI=1S/C27H29FN4O2/c1-19-23(17-21-9-5-6-10-24(21)28)26(30-25(29-19)20-7-3-2-4-8-20)31-12-14-32(15-13-31)27(33)22-11-16-34-18-22/h2-10,22H,11-18H2,1H3
InChIKeyOAXNJRIZRKBVGG-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.87
Rot. Bonds5

About [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone

[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 83286355) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
PubChem CID83286355
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)C3CCOC3)CC2)c1Cc1ccccc1F
InChIInChI=1S/C27H29FN4O2/c1-19-23(17-21-9-5-6-10-24(21)28)26(30-25(29-19)20-7-3-2-4-8-20)31-12-14-32(15-13-31)27(33)22-11-16-34-18-22/h2-10,22H,11-18H2,1H3
InChIKeyOAXNJRIZRKBVGG-UHFFFAOYSA-N
XLogP3.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
cyclopropyl-[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83286462
[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 83286351
1-[4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90488154
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide
CID 83286415
N-tert-butyl-4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 91633026
4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42775146
cyclopropyl-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 3630991
4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286373
oxolan-3-yl-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 138384199
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone (CID 83286355) is [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone is Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)C3CCOC3)CC2)c1Cc1ccccc1F.
What is the InChIKey of [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is OAXNJRIZRKBVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-19-23(17-21-9-5-6-10-24(21)28)26(30-25(29-19)20-7-3-2-4-8-20)31-12-14-32(15-13-31)27(33)22-11-16-34-18-22/h2-10,22H,11-18H2,1H3.
What are the key properties of [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone?
[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 460.55 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 83286355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).