4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine

C20H20F3N5 — CID 146914722

IUPAC4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CCC(F)(F)CC2)n1
InChIInChI=1S/C20H20F3N5/c21-15-3-1-14(2-4-15)17-18(16-7-10-25-19(24)27-16)28(12-26-17)11-13-5-8-20(22,23)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H2,24,25,27)
InChIKeyACAAGRQKIVPUBR-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.55
Rot. Bonds4

About 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine

4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine (PubChem CID 146914722) has the molecular formula C20H20F3N5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
PubChem CID146914722
Molecular FormulaC20H20F3N5
Molecular Weight387.41 g/mol
Exact Mass387.17
IUPAC Name4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CCC(F)(F)CC2)n1
InChIInChI=1S/C20H20F3N5/c21-15-3-1-14(2-4-15)17-18(16-7-10-25-19(24)27-16)28(12-26-17)11-13-5-8-20(22,23)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H2,24,25,27)
InChIKeyACAAGRQKIVPUBR-UHFFFAOYSA-N
XLogP4.55
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine (CID 146914722) is 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine is Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CCC(F)(F)CC2)n1.
What is the InChIKey of 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is ACAAGRQKIVPUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5/c21-15-3-1-14(2-4-15)17-18(16-7-10-25-19(24)27-16)28(12-26-17)11-13-5-8-20(22,23)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H2,24,25,27).
What are the key properties of 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine?
4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 387.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146914722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).