4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine

C19H20ClFN4 — CID 150649262

IUPAC4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine
SMILESNC1(Cc2ccc(F)c(Cl)c2)C=CN/C(=N\CCc2ccccc2)N1
InChIInChI=1S/C19H20ClFN4/c20-16-12-15(6-7-17(16)21)13-19(22)9-11-24-18(25-19)23-10-8-14-4-2-1-3-5-14/h1-7,9,11-12H,8,10,13,22H2,(H2,23,24,25)
InChIKeyJBNLBIOHEKIIHN-UHFFFAOYSA-N
MW358.85 g/mol
LogP2.98
Rot. Bonds5

About 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine

4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine (PubChem CID 150649262) has the molecular formula C19H20ClFN4 and a molecular weight of 358.85 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine
PubChem CID150649262
Molecular FormulaC19H20ClFN4
Molecular Weight358.85 g/mol
Exact Mass358.14
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine
SMILESNC1(Cc2ccc(F)c(Cl)c2)C=CN/C(=N\CCc2ccccc2)N1
InChIInChI=1S/C19H20ClFN4/c20-16-12-15(6-7-17(16)21)13-19(22)9-11-24-18(25-19)23-10-8-14-4-2-1-3-5-14/h1-7,9,11-12H,8,10,13,22H2,(H2,23,24,25)
InChIKeyJBNLBIOHEKIIHN-UHFFFAOYSA-N
XLogP2.98
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine (CID 150649262) is 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine is NC1(Cc2ccc(F)c(Cl)c2)C=CN/C(=N\CCc2ccccc2)N1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine?
The InChIKey is JBNLBIOHEKIIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4/c20-16-12-15(6-7-17(16)21)13-19(22)9-11-24-18(25-19)23-10-8-14-4-2-1-3-5-14/h1-7,9,11-12H,8,10,13,22H2,(H2,23,24,25).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine?
4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine has a molecular weight of 358.85 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine is sourced from PubChem (CID 150649262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).