4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine

C14H16BrClF2N4 — CID 118567998

IUPAC4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1C1=CC(NCCC(F)(F)Br)N=C(N)N1
InChIInChI=1S/C14H16BrClF2N4/c1-8-9(3-2-4-10(8)16)11-7-12(22-13(19)21-11)20-6-5-14(15,17)18/h2-4,7,12,20H,5-6H2,1H3,(H3,19,21,22)
InChIKeyQVWOIPSWOKYGLA-UHFFFAOYSA-N
MW393.66 g/mol
LogP3.20
Rot. Bonds5

About 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine

4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine (PubChem CID 118567998) has the molecular formula C14H16BrClF2N4 and a molecular weight of 393.66 g/mol. Its IUPAC name is 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine
PubChem CID118567998
Molecular FormulaC14H16BrClF2N4
Molecular Weight393.66 g/mol
Exact Mass392.02
IUPAC Name4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1C1=CC(NCCC(F)(F)Br)N=C(N)N1
InChIInChI=1S/C14H16BrClF2N4/c1-8-9(3-2-4-10(8)16)11-7-12(22-13(19)21-11)20-6-5-14(15,17)18/h2-4,7,12,20H,5-6H2,1H3,(H3,19,21,22)
InChIKeyQVWOIPSWOKYGLA-UHFFFAOYSA-N
XLogP3.20
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.66
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-methylphenyl)-6-N-(2-fluoroethyl)-1,4-dihydropyrimidine-2,6-diamine
CID 118567960
6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine
CID 118567972
5-[(Z)-2-aminoprop-1-enyl]-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-6-amine
CID 138508204
(E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine
CID 144574934
1-[1-(2-Chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984411
1-[1-(2-Chlorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 111984413
1-[1-(3-Chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984419
1-[1-(3-Chlorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 111984421
1-[1-(2-Chlorophenyl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 112019259
1-[1-(2-Chlorophenyl)ethyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine
CID 112438252
1-[1-(3-Chlorophenyl)ethyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine
CID 112438283
5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine
CID 142127405

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine (CID 118567998) is 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine is Cc1c(Cl)cccc1C1=CC(NCCC(F)(F)Br)N=C(N)N1.
What is the InChIKey of 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine?
The InChIKey is QVWOIPSWOKYGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClF2N4/c1-8-9(3-2-4-10(8)16)11-7-12(22-13(19)21-11)20-6-5-14(15,17)18/h2-4,7,12,20H,5-6H2,1H3,(H3,19,21,22).
What are the key properties of 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine?
4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine has a molecular weight of 393.66 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine is sourced from PubChem (CID 118567998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).