6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine

C18H17ClN4O3S — CID 91050562

IUPAC6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(CNc2nc(OC3CC3)c3nc(Cl)ccc3n2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-27(24,25)13-6-2-11(3-7-13)10-20-18-21-14-8-9-15(19)22-16(14)17(23-18)26-12-4-5-12/h2-3,6-9,12H,4-5,10H2,1H3,(H,20,21,23)
InChIKeyFKPYLJKOJGUJLF-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.23
Rot. Bonds6

About 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine

6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine (PubChem CID 91050562) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
PubChem CID91050562
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(CNc2nc(OC3CC3)c3nc(Cl)ccc3n2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-27(24,25)13-6-2-11(3-7-13)10-20-18-21-14-8-9-15(19)22-16(14)17(23-18)26-12-4-5-12/h2-3,6-9,12H,4-5,10H2,1H3,(H,20,21,23)
InChIKeyFKPYLJKOJGUJLF-UHFFFAOYSA-N
XLogP3.23
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine (CID 91050562) is 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine is CS(=O)(=O)c1ccc(CNc2nc(OC3CC3)c3nc(Cl)ccc3n2)cc1.
What is the InChIKey of 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is FKPYLJKOJGUJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-27(24,25)13-6-2-11(3-7-13)10-20-18-21-14-8-9-15(19)22-16(14)17(23-18)26-12-4-5-12/h2-3,6-9,12H,4-5,10H2,1H3,(H,20,21,23).
What are the key properties of 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 404.88 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 91050562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).