5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine

C12H13ClN4 — CID 80790786

IUPAC5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2nc(N)ncc2Cl)c1
InChIInChI=1S/C12H13ClN4/c1-8-3-2-4-9(5-8)6-15-11-10(13)7-16-12(14)17-11/h2-5,7H,6H2,1H3,(H3,14,15,16,17)
InChIKeyKPJGKUUIBICUFN-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.63
Rot. Bonds3

About 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine

5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 80790786) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID80790786
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2nc(N)ncc2Cl)c1
InChIInChI=1S/C12H13ClN4/c1-8-3-2-4-9(5-8)6-15-11-10(13)7-16-12(14)17-11/h2-5,7H,6H2,1H3,(H3,14,15,16,17)
InChIKeyKPJGKUUIBICUFN-UHFFFAOYSA-N
XLogP2.63
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 80758182
3,5-dichloro-6-N-[(3-methylphenyl)methyl]pyridine-2,6-diamine
CID 102756384
5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 80832311
3,5-dichloro-2-N-ethyl-6-N-[(3-methylphenyl)methyl]pyridine-2,6-diamine
CID 102756388
N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 58467912
N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride
CID 87400674
2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 79631877
5-methyl-4-N-[2-(3-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 80826733
4-N-[(3-methylphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 39782188
2,6-dichloro-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
CID 106890024
N-[(3-bromophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 79632289
2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 79632690

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine (CID 80790786) is 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine is Cc1cccc(CNc2nc(N)ncc2Cl)c1.
What is the InChIKey of 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is KPJGKUUIBICUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-8-3-2-4-9(5-8)6-15-11-10(13)7-16-12(14)17-11/h2-5,7H,6H2,1H3,(H3,14,15,16,17).
What are the key properties of 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine?
5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 248.72 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80790786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).