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

C18H18ClN5 — CID 112873603

IUPAC4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccncc2)cc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C18H18ClN5/c1-12-9-15(19)3-4-16(12)24-18-10-17(22-13(2)23-18)21-11-14-5-7-20-8-6-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyOSQZERVQKCTLJB-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.50
Rot. Bonds5

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

4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 112873603) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
PubChem CID112873603
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccncc2)cc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C18H18ClN5/c1-12-9-15(19)3-4-16(12)24-18-10-17(22-13(2)23-18)21-11-14-5-7-20-8-6-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyOSQZERVQKCTLJB-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

4-N-(2,4-dichlorophenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112873662
4-N-(5-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112873602
4-N-(4-chloro-2-methylphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919954
4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112873604
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872962
4-N-(5-chloro-2-methylphenyl)-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112860950
4-N-(4-chloro-2-methylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874314
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872941
4-N-(2,4-dimethylphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919930
6-N-[(4-fluorophenyl)methyl]-2-methyl-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112872572
2-N-(5-chloro-2-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893742
4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870102

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine (CID 112873603) is 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine is Cc1nc(NCc2ccncc2)cc(Nc2ccc(Cl)cc2C)n1.
What is the InChIKey of 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is OSQZERVQKCTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-12-9-15(19)3-4-16(12)24-18-10-17(22-13(2)23-18)21-11-14-5-7-20-8-6-14/h3-10H,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine?
4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-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 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112873603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).