2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C18H18ClN5 — CID 112893482

IUPAC2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2nccc(NCc3cccnc3)n2)c(Cl)c1
InChIInChI=1S/C18H18ClN5/c1-12-8-13(2)17(15(19)9-12)24-18-21-7-5-16(23-18)22-11-14-4-3-6-20-10-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyHTSMGEAGZHCTSZ-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.50
Rot. Bonds5

About 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112893482) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112893482
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2nccc(NCc3cccnc3)n2)c(Cl)c1
InChIInChI=1S/C18H18ClN5/c1-12-8-13(2)17(15(19)9-12)24-18-21-7-5-16(23-18)22-11-14-4-3-6-20-10-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyHTSMGEAGZHCTSZ-UHFFFAOYSA-N
XLogP4.50
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893746
4-N-[(3-methylphenyl)methyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889977
2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893554
N-(2-chloro-4,6-dimethylphenyl)-5-(pyridin-3-ylmethylamino)pyrazine-2-carboxamide
CID 109283431
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892586
2-N-(4-ethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893462
4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
2-hydrazinyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 80944833
4-N-(2,5-dichlorophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893652
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948633
4-chloro-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 82676696
2-(2-chloro-4,6-dimethylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999536

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 112893482) is 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is Cc1cc(C)c(Nc2nccc(NCc3cccnc3)n2)c(Cl)c1.
What is the InChIKey of 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is HTSMGEAGZHCTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-12-8-13(2)17(15(19)9-12)24-18-21-7-5-16(23-18)22-11-14-4-3-6-20-10-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 339.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112893482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).