4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine

C19H18ClFN4 — CID 112872245

IUPAC4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C19H18ClFN4/c1-13-22-18(24-15-8-9-17(21)16(20)10-15)11-19(23-13)25(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyXRLBMEQGAIBNJQ-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.96
Rot. Bonds5

About 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine

4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine (PubChem CID 112872245) has the molecular formula C19H18ClFN4 and a molecular weight of 356.83 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
PubChem CID112872245
Molecular FormulaC19H18ClFN4
Molecular Weight356.83 g/mol
Exact Mass356.12
IUPAC Name4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C19H18ClFN4/c1-13-22-18(24-15-8-9-17(21)16(20)10-15)11-19(23-13)25(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyXRLBMEQGAIBNJQ-UHFFFAOYSA-N
XLogP4.96
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112872267
6-N-(3-chloro-4-fluorophenyl)-2-methyl-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 112876661
4-N-benzyl-6-N-(3-methoxyphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112872251
4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112917025
4-N-benzyl-2-N-(4-chlorophenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112916973
6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109373594
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873963
4-N-benzyl-2-N-(3-chloro-4-fluorophenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918934
4-N-(3,4-dichlorophenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876939
4-N-benzyl-6-N-(2,5-dimethoxyphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112872258
N-benzyl-6-(3-chloro-4-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109156385
6-[benzyl(methyl)amino]-N-(3-chloro-4-fluorophenyl)pyridine-3-carboxamide
CID 109156302

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine (CID 112872245) is 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine is Cc1nc(Nc2ccc(F)c(Cl)c2)cc(N(C)Cc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine?
The InChIKey is XRLBMEQGAIBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4/c1-13-22-18(24-15-8-9-17(21)16(20)10-15)11-19(23-13)25(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine?
4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine has a molecular weight of 356.83 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(3-chloro-4-fluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 112872245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).