4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine

C21H17ClFN5 — CID 46951018

IUPAC4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine
SMILESCn1ccnc1-c1cnc(NCc2ccccc2F)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN5/c1-28-11-10-24-20(28)17-13-26-21(25-12-15-4-2-3-5-18(15)23)27-19(17)14-6-8-16(22)9-7-14/h2-11,13H,12H2,1H3,(H,25,26,27)
InChIKeyYMRUYXICIZUEKC-UHFFFAOYSA-N
MW393.85 g/mol
LogP4.95
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine

4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine (PubChem CID 46951018) has the molecular formula C21H17ClFN5 and a molecular weight of 393.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine
PubChem CID46951018
Molecular FormulaC21H17ClFN5
Molecular Weight393.85 g/mol
Exact Mass393.12
IUPAC Name4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine
SMILESCn1ccnc1-c1cnc(NCc2ccccc2F)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN5/c1-28-11-10-24-20(28)17-13-26-21(25-12-15-4-2-3-5-18(15)23)27-19(17)14-6-8-16(22)9-7-14/h2-11,13H,12H2,1H3,(H,25,26,27)
InChIKeyYMRUYXICIZUEKC-UHFFFAOYSA-N
XLogP4.95
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine (CID 46951018) is 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine is Cn1ccnc1-c1cnc(NCc2ccccc2F)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine?
The InChIKey is YMRUYXICIZUEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5/c1-28-11-10-24-20(28)17-13-26-21(25-12-15-4-2-3-5-18(15)23)27-19(17)14-6-8-16(22)9-7-14/h2-11,13H,12H2,1H3,(H,25,26,27).
What are the key properties of 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine has a molecular weight of 393.85 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 46951018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).