6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine

C14H15ClF2N4 — CID 118567972

IUPAC6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1C1=CC(NCC=C(F)F)N=C(N)N1
InChIInChI=1S/C14H15ClF2N4/c1-8-9(3-2-4-10(8)15)11-7-13(21-14(18)20-11)19-6-5-12(16)17/h2-5,7,13,19H,6H2,1H3,(H3,18,20,21)
InChIKeyNBBQWTNIANIBJB-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.60
Rot. Bonds4

About 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine

6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine (PubChem CID 118567972) has the molecular formula C14H15ClF2N4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine
PubChem CID118567972
Molecular FormulaC14H15ClF2N4
Molecular Weight312.75 g/mol
Exact Mass312.10
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1C1=CC(NCC=C(F)F)N=C(N)N1
InChIInChI=1S/C14H15ClF2N4/c1-8-9(3-2-4-10(8)15)11-7-13(21-14(18)20-11)19-6-5-12(16)17/h2-5,7,13,19H,6H2,1H3,(H3,18,20,21)
InChIKeyNBBQWTNIANIBJB-UHFFFAOYSA-N
XLogP2.60
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N''-(7-Chloro-2,3-dihydro-1H-inden-1-yl)-N-cyano-N'-(2-fluoroethyl)guanidine
CID 25050757
1-(5-Chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine
CID 25050926
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine
CID 25050931
4-(3-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidine-2,5-diamine
CID 66720122
1-[(3-Chloro-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 66765029
4-(4-chlorophenyl)-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-diamine
CID 68985419
4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine
CID 118567919
4-(3-chloro-2-methylphenyl)-6-N-(2-fluoroethyl)-1,4-dihydropyrimidine-2,6-diamine
CID 118567960
4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine
CID 118567998
4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine
CID 118568059
5-[(Z)-2-aminoprop-1-enyl]-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-6-amine
CID 138508204
5-[(Z)-2-aminoprop-1-enyl]-4-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyrazin-6-amine
CID 138508388

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine (CID 118567972) is 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine is Cc1c(Cl)cccc1C1=CC(NCC=C(F)F)N=C(N)N1.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine?
The InChIKey is NBBQWTNIANIBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N4/c1-8-9(3-2-4-10(8)15)11-7-13(21-14(18)20-11)19-6-5-12(16)17/h2-5,7,13,19H,6H2,1H3,(H3,18,20,21).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine?
6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine has a molecular weight of 312.75 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine is sourced from PubChem (CID 118567972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).