4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine

C11H11ClF2N4 — CID 162596381

IUPAC4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine
SMILESNC1=NC(c2cccc(Cl)c2)C=C(NC(F)F)N1
InChIInChI=1S/C11H11ClF2N4/c12-7-3-1-2-6(4-7)8-5-9(17-10(13)14)18-11(15)16-8/h1-5,8,10,17H,(H3,15,16,18)
InChIKeyFYTPWLBZAAJPOJ-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.95
Rot. Bonds3

About 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine

4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine (PubChem CID 162596381) has the molecular formula C11H11ClF2N4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine
PubChem CID162596381
Molecular FormulaC11H11ClF2N4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine
SMILESNC1=NC(c2cccc(Cl)c2)C=C(NC(F)F)N1
InChIInChI=1S/C11H11ClF2N4/c12-7-3-1-2-6(4-7)8-5-9(17-10(13)14)18-11(15)16-8/h1-5,8,10,17H,(H3,15,16,18)
InChIKeyFYTPWLBZAAJPOJ-UHFFFAOYSA-N
XLogP1.95
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine?
The IUPAC name of 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine (CID 162596381) is 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine.
What is the SMILES notation for 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine?
The canonical SMILES for 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine is NC1=NC(c2cccc(Cl)c2)C=C(NC(F)F)N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine?
The InChIKey is FYTPWLBZAAJPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4/c12-7-3-1-2-6(4-7)8-5-9(17-10(13)14)18-11(15)16-8/h1-5,8,10,17H,(H3,15,16,18).
What are the key properties of 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine?
4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine has a molecular weight of 272.69 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine is sourced from PubChem (CID 162596381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).