2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine

C12H11Cl2N3 — CID 79632690

IUPAC2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
SMILESCc1ccc(CNc2nc(Cl)ncc2Cl)cc1
InChIInChI=1S/C12H11Cl2N3/c1-8-2-4-9(5-3-8)6-15-11-10(13)7-16-12(14)17-11/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeyCKBZCNWITWVWRG-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.70
Rot. Bonds3

About 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine

2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine (PubChem CID 79632690) has the molecular formula C12H11Cl2N3 and a molecular weight of 268.15 g/mol. Its IUPAC name is 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
PubChem CID79632690
Molecular FormulaC12H11Cl2N3
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
SMILESCc1ccc(CNc2nc(Cl)ncc2Cl)cc1
InChIInChI=1S/C12H11Cl2N3/c1-8-2-4-9(5-3-8)6-15-11-10(13)7-16-12(14)17-11/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeyCKBZCNWITWVWRG-UHFFFAOYSA-N
XLogP3.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine (CID 79632690) is 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine is Cc1ccc(CNc2nc(Cl)ncc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is CKBZCNWITWVWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3/c1-8-2-4-9(5-3-8)6-15-11-10(13)7-16-12(14)17-11/h2-5,7H,6H2,1H3,(H,15,16,17).
What are the key properties of 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?
2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 268.15 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 79632690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).