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

C18H18ClN5 — CID 112893746

IUPAC2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2nccc(NCc3ccncc3)n2)c(Cl)c1
InChIInChI=1S/C18H18ClN5/c1-12-9-13(2)17(15(19)10-12)24-18-21-8-5-16(23-18)22-11-14-3-6-20-7-4-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyUBBNWPVANNTZAE-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.50
Rot. Bonds5

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

2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112893746) 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-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112893746
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2nccc(NCc3ccncc3)n2)c(Cl)c1
InChIInChI=1S/C18H18ClN5/c1-12-9-13(2)17(15(19)10-12)24-18-21-8-5-16(23-18)22-11-14-3-6-20-7-4-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyUBBNWPVANNTZAE-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-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893482
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892586
2-N-(5-chloro-2-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893742
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948633
2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893787
2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine
CID 112883085
2-N-(3-chloro-4-methylphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890332
2-N-(3-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893750
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904250
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904246
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918617
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948800

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (CID 112893746) is 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is Cc1cc(C)c(Nc2nccc(NCc3ccncc3)n2)c(Cl)c1.
What is the InChIKey of 2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is UBBNWPVANNTZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-12-9-13(2)17(15(19)10-12)24-18-21-8-5-16(23-18)22-11-14-3-6-20-7-4-14/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-4-ylmethyl)pyrimidine-2,4-diamine?
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-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-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112893746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).