6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine

C18H18ClN5 — CID 22546566

IUPAC6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine
SMILESCc1ccc(Nc2ncnc(NCc3ccccc3)c2N)cc1Cl
InChIInChI=1S/C18H18ClN5/c1-12-7-8-14(9-15(12)19)24-18-16(20)17(22-11-23-18)21-10-13-5-3-2-4-6-13/h2-9,11H,10,20H2,1H3,(H2,21,22,23,24)
InChIKeyCNCWAPLSHUGQND-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.38
Rot. Bonds5

About 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine

6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22546566) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine
PubChem CID22546566
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine
SMILESCc1ccc(Nc2ncnc(NCc3ccccc3)c2N)cc1Cl
InChIInChI=1S/C18H18ClN5/c1-12-7-8-14(9-15(12)19)24-18-16(20)17(22-11-23-18)21-10-13-5-3-2-4-6-13/h2-9,11H,10,20H2,1H3,(H2,21,22,23,24)
InChIKeyCNCWAPLSHUGQND-UHFFFAOYSA-N
XLogP4.38
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-benzyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544898
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22546620
6-N-(3-chloro-4-methylphenyl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544026
N-benzyl-3-chloro-4-methylaniline
CID 18778604
4-N-(3-chloro-4-methylphenyl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22546746
6-N-benzyl-4-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19136168
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22547277
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147805
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
6-N-[(4-chlorophenyl)methyl]-4-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544359
6-N-(3-chloro-4-methylphenyl)-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22546640

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine (CID 22546566) is 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine is Cc1ccc(Nc2ncnc(NCc3ccccc3)c2N)cc1Cl.
What is the InChIKey of 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is CNCWAPLSHUGQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-12-7-8-14(9-15(12)19)24-18-16(20)17(22-11-23-18)21-10-13-5-3-2-4-6-13/h2-9,11H,10,20H2,1H3,(H2,21,22,23,24).
What are the key properties of 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine?
6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 339.83 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22546566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).