2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine

C13H13Cl2N3 — CID 79631877

IUPAC2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1cccc(CCNc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C13H13Cl2N3/c1-9-3-2-4-10(7-9)5-6-16-12-11(14)8-17-13(15)18-12/h2-4,7-8H,5-6H2,1H3,(H,16,17,18)
InChIKeyHACQZQAQKNWISV-UHFFFAOYSA-N
MW282.17 g/mol
LogP3.75
Rot. Bonds4

About 2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine

2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 79631877) has the molecular formula C13H13Cl2N3 and a molecular weight of 282.17 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
PubChem CID79631877
Molecular FormulaC13H13Cl2N3
Molecular Weight282.17 g/mol
Exact Mass281.05
IUPAC Name2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1cccc(CCNc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C13H13Cl2N3/c1-9-3-2-4-10(7-9)5-6-16-12-11(14)8-17-13(15)18-12/h2-4,7-8H,5-6H2,1H3,(H,16,17,18)
InChIKeyHACQZQAQKNWISV-UHFFFAOYSA-N
XLogP3.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.75
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-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine (CID 79631877) is 2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine is Cc1cccc(CCNc2nc(Cl)ncc2Cl)c1.
What is the InChIKey of 2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is HACQZQAQKNWISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3/c1-9-3-2-4-10(7-9)5-6-16-12-11(14)8-17-13(15)18-12/h2-4,7-8H,5-6H2,1H3,(H,16,17,18).
What are the key properties of 2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 282.17 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 79631877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).