4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine

C13H15ClN4 — CID 80794023

IUPAC4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine
SMILESCc1c(N)ncnc1N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4/c1-9-12(15)16-8-17-13(9)18(2)7-10-4-3-5-11(14)6-10/h3-6,8H,7H2,1-2H3,(H2,15,16,17)
InChIKeyWIQOEJDHMLMKTD-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.66
Rot. Bonds3

About 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine

4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80794023) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine
PubChem CID80794023
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine
SMILESCc1c(N)ncnc1N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4/c1-9-12(15)16-8-17-13(9)18(2)7-10-4-3-5-11(14)6-10/h3-6,8H,7H2,1-2H3,(H2,15,16,17)
InChIKeyWIQOEJDHMLMKTD-UHFFFAOYSA-N
XLogP2.66
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,5-dimethyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80765009
2-N-[(3-chlorophenyl)methyl]-2-N,6-dimethylpyridine-2,3-diamine
CID 81131729
5-bromo-2-N-[(3-chlorophenyl)methyl]-2-N-methylpyridine-2,3-diamine
CID 61413712
4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80794758
5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 80794744
3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 63728710
N-[(3-chlorophenyl)methyl]-6-fluoro-N-methylpyrimidin-4-amine
CID 115416604
4-N-[(3-chlorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 28895019
1-N-[(3-chlorophenyl)methyl]-2,6-difluoro-1-N-methylbenzene-1,4-diamine
CID 61413666
6-N-[(3-chlorophenyl)methyl]-6-N-methylpyridine-2,6-diamine
CID 80646738
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-3-fluoro-N-methylpyridin-2-amine
CID 105389320
4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 78934700

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine (CID 80794023) is 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine is Cc1c(N)ncnc1N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is WIQOEJDHMLMKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c1-9-12(15)16-8-17-13(9)18(2)7-10-4-3-5-11(14)6-10/h3-6,8H,7H2,1-2H3,(H2,15,16,17).
What are the key properties of 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine?
4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 262.74 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80794023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).