4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine

C20H21ClN4 — CID 112900027

IUPAC4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)N(Cc1ccccc1)c1ccnc(Nc2ccccc2Cl)n1
InChIInChI=1S/C20H21ClN4/c1-15(2)25(14-16-8-4-3-5-9-16)19-12-13-22-20(24-19)23-18-11-7-6-10-17(18)21/h3-13,15H,14H2,1-2H3,(H,22,23,24)
InChIKeyNQASQTHBVGRZQF-UHFFFAOYSA-N
MW352.87 g/mol
LogP5.29
Rot. Bonds6

About 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine

4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 112900027) has the molecular formula C20H21ClN4 and a molecular weight of 352.87 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID112900027
Molecular FormulaC20H21ClN4
Molecular Weight352.87 g/mol
Exact Mass352.15
IUPAC Name4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)N(Cc1ccccc1)c1ccnc(Nc2ccccc2Cl)n1
InChIInChI=1S/C20H21ClN4/c1-15(2)25(14-16-8-4-3-5-9-16)19-12-13-22-20(24-19)23-18-11-7-6-10-17(18)21/h3-13,15H,14H2,1-2H3,(H,22,23,24)
InChIKeyNQASQTHBVGRZQF-UHFFFAOYSA-N
XLogP5.29
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-benzyl-2-N-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900009
4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891807
2-N-benzyl-4-N-(2-chlorophenyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900090
N-benzyl-2-chloro-N-propan-2-ylpyrimidin-4-amine
CID 55065278
4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 112900070
4-N-benzyl-4-N-propan-2-yl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893856
4-N-benzyl-4-N-propan-2-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893329
4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882729
4-N-benzyl-2-N-(2,3-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112893004
4-N-benzyl-4-N-methyl-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112890866
2-N,4-N-dibenzyl-2-N-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891002
methyl 3-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900053

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 112900027) is 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)N(Cc1ccccc1)c1ccnc(Nc2ccccc2Cl)n1.
What is the InChIKey of 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is NQASQTHBVGRZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4/c1-15(2)25(14-16-8-4-3-5-9-16)19-12-13-22-20(24-19)23-18-11-7-6-10-17(18)21/h3-13,15H,14H2,1-2H3,(H,22,23,24).
What are the key properties of 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 352.87 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 112900027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).