7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine

C15H13ClIN5 — CID 89386167

IUPAC7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3cccc(CI)c3Cl)ccc12
InChIInChI=1S/C15H13ClIN5/c1-19-13-10-5-6-11(20-14(10)22-15(18)21-13)9-4-2-3-8(7-17)12(9)16/h2-6H,7H2,1H3,(H3,18,19,20,21,22)
InChIKeyGMJBEHYBLGNOMH-UHFFFAOYSA-N
MW425.66 g/mol
LogP3.90
Rot. Bonds3

About 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine

7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 89386167) has the molecular formula C15H13ClIN5 and a molecular weight of 425.66 g/mol. Its IUPAC name is 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID89386167
Molecular FormulaC15H13ClIN5
Molecular Weight425.66 g/mol
Exact Mass424.99
IUPAC Name7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3cccc(CI)c3Cl)ccc12
InChIInChI=1S/C15H13ClIN5/c1-19-13-10-5-6-11(20-14(10)22-15(18)21-13)9-4-2-3-8(7-17)12(9)16/h2-6H,7H2,1H3,(H3,18,19,20,21,22)
InChIKeyGMJBEHYBLGNOMH-UHFFFAOYSA-N
XLogP3.90
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine (CID 89386167) is 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine is CNc1nc(N)nc2nc(-c3cccc(CI)c3Cl)ccc12.
What is the InChIKey of 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is GMJBEHYBLGNOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClIN5/c1-19-13-10-5-6-11(20-14(10)22-15(18)21-13)9-4-2-3-8(7-17)12(9)16/h2-6H,7H2,1H3,(H3,18,19,20,21,22).
What are the key properties of 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 425.66 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-3-(iodomethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 89386167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).