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

C22H19ClFN5 — CID 46951024

IUPAC4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine
SMILESCn1ccnc1-c1cnc(NCCc2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClFN5/c1-29-13-12-25-21(29)19-14-27-22(26-11-10-15-2-8-18(24)9-3-15)28-20(19)16-4-6-17(23)7-5-16/h2-9,12-14H,10-11H2,1H3,(H,26,27,28)
InChIKeyXVIZCTDQRVVWGB-UHFFFAOYSA-N
MW407.88 g/mol
LogP4.99
Rot. Bonds6

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

4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine (PubChem CID 46951024) has the molecular formula C22H19ClFN5 and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine
PubChem CID46951024
Molecular FormulaC22H19ClFN5
Molecular Weight407.88 g/mol
Exact Mass407.13
IUPAC Name4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine
SMILESCn1ccnc1-c1cnc(NCCc2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClFN5/c1-29-13-12-25-21(29)19-14-27-22(26-11-10-15-2-8-18(24)9-3-15)28-20(19)16-4-6-17(23)7-5-16/h2-9,12-14H,10-11H2,1H3,(H,26,27,28)
InChIKeyXVIZCTDQRVVWGB-UHFFFAOYSA-N
XLogP4.99
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.99
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-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine (CID 46951024) is 4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine is Cn1ccnc1-c1cnc(NCCc2ccc(F)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine?
The InChIKey is XVIZCTDQRVVWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5/c1-29-13-12-25-21(29)19-14-27-22(26-11-10-15-2-8-18(24)9-3-15)28-20(19)16-4-6-17(23)7-5-16/h2-9,12-14H,10-11H2,1H3,(H,26,27,28).
What are the key properties of 4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine has a molecular weight of 407.88 g/mol, XLogP of 4.99, 6 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-(4-fluorophenyl)ethyl]-5-(1-methylimidazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 46951024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).