benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate

C27H26FN5O2 — CID 153461579

IUPACbenzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate
SMILESO=C(Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1)OCc1ccccc1
InChIInChI=1S/C27H26FN5O2/c28-21-13-11-20(12-14-21)24-25(33(18-30-24)22-9-5-2-6-10-22)23-15-16-29-26(31-23)32-27(34)35-17-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,18,22H,2,5-6,9-10,17H2,(H,29,31,32,34)
InChIKeyPEJJETLDXDCYGY-UHFFFAOYSA-N
MW471.54 g/mol
LogP6.40
Rot. Bonds6

About benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate

benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate (PubChem CID 153461579) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate
PubChem CID153461579
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Namebenzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate
SMILESO=C(Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1)OCc1ccccc1
InChIInChI=1S/C27H26FN5O2/c28-21-13-11-20(12-14-21)24-25(33(18-30-24)22-9-5-2-6-10-22)23-15-16-29-26(31-23)32-27(34)35-17-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,18,22H,2,5-6,9-10,17H2,(H,29,31,32,34)
InChIKeyPEJJETLDXDCYGY-UHFFFAOYSA-N
XLogP6.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 142630915
4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 23133387
1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol
CID 152782025
4-[4-(4-fluorophenyl)-5-[2-(hydroxymethyl)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol
CID 58473081
N-[3-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2,6-dimethylphenyl]furan-2-carboxamide
CID 176637912
5-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 95087066
N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
CID 23133386
5-[3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(2-methylphenyl)furan-2-carboxamide
CID 53036086
benzyl N-[5-ethyl-3-(4-fluorophenyl)-1H-pyrazol-4-yl]carbamate
CID 42874454
[5-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]furan-2-yl]-piperidin-1-ylmethanone
CID 53036147
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(oxolan-2-yl)methanone
CID 10139304
5-[3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 53115217

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate?
The IUPAC name of benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate (CID 153461579) is benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate is O=C(Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate?
The InChIKey is PEJJETLDXDCYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c28-21-13-11-20(12-14-21)24-25(33(18-30-24)22-9-5-2-6-10-22)23-15-16-29-26(31-23)32-27(34)35-17-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,18,22H,2,5-6,9-10,17H2,(H,29,31,32,34).
What are the key properties of benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate?
benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate has a molecular weight of 471.54 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 153461579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).