(4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine

C9H7Cl2FN4S — CID 166138876

IUPAC(4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine
SMILESCSc1nc(Cl)c2c(CN)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H7Cl2FN4S/c1-17-9-15-6-4(7(10)16-9)3(2-13)14-8(11)5(6)12/h2,13H2,1H3
InChIKeyXRTVOGVVESSWHP-UHFFFAOYSA-N
MW293.15 g/mol
LogP2.65
Rot. Bonds2

About (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine

(4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine (PubChem CID 166138876) has the molecular formula C9H7Cl2FN4S and a molecular weight of 293.15 g/mol. Its IUPAC name is (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine.

Molecular Properties

Compound Name(4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine
PubChem CID166138876
Molecular FormulaC9H7Cl2FN4S
Molecular Weight293.15 g/mol
Exact Mass291.98
IUPAC Name(4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine
SMILESCSc1nc(Cl)c2c(CN)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H7Cl2FN4S/c1-17-9-15-6-4(7(10)16-9)3(2-13)14-8(11)5(6)12/h2,13H2,1H3
InChIKeyXRTVOGVVESSWHP-UHFFFAOYSA-N
XLogP2.65
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine?
The IUPAC name of (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine (CID 166138876) is (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine.
What is the SMILES notation for (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine?
The canonical SMILES for (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine is CSc1nc(Cl)c2c(CN)nc(Cl)c(F)c2n1.
What is the InChIKey of (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine?
The InChIKey is XRTVOGVVESSWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FN4S/c1-17-9-15-6-4(7(10)16-9)3(2-13)14-8(11)5(6)12/h2,13H2,1H3.
What are the key properties of (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine?
(4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine has a molecular weight of 293.15 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-yl)methanamine is sourced from PubChem (CID 166138876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).