N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine

C12H13ClN4 — CID 103111130

IUPACN-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine
SMILESCc1c(N)cccc1CNc1ncc(Cl)cn1
InChIInChI=1S/C12H13ClN4/c1-8-9(3-2-4-11(8)14)5-15-12-16-6-10(13)7-17-12/h2-4,6-7H,5,14H2,1H3,(H,15,16,17)
InChIKeyVJEBXWYBNHQLEV-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.63
Rot. Bonds3

About N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine

N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine (PubChem CID 103111130) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine
PubChem CID103111130
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC NameN-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine
SMILESCc1c(N)cccc1CNc1ncc(Cl)cn1
InChIInChI=1S/C12H13ClN4/c1-8-9(3-2-4-11(8)14)5-15-12-16-6-10(13)7-17-12/h2-4,6-7H,5,14H2,1H3,(H,15,16,17)
InChIKeyVJEBXWYBNHQLEV-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine?
The IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine (CID 103111130) is N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine.
What is the SMILES notation for N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine?
The canonical SMILES for N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine is Cc1c(N)cccc1CNc1ncc(Cl)cn1.
What is the InChIKey of N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine?
The InChIKey is VJEBXWYBNHQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-8-9(3-2-4-11(8)14)5-15-12-16-6-10(13)7-17-12/h2-4,6-7H,5,14H2,1H3,(H,15,16,17).
What are the key properties of N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine?
N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine 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 N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine is sourced from PubChem (CID 103111130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).