7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

C17H19N5O3S — CID 66958855

IUPAC7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCNc1nc(-c2ccc(N)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C17H19N5O3S/c1-4-19-16-15-13(20-9-22(2)17(15)23)8-12(21-16)10-5-6-11(18)14(7-10)26(3,24)25/h5-9H,4,18H2,1-3H3,(H,19,21)
InChIKeyJGLHGCRDFFEFAL-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.41
Rot. Bonds4

About 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66958855) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66958855
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCNc1nc(-c2ccc(N)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C17H19N5O3S/c1-4-19-16-15-13(20-9-22(2)17(15)23)8-12(21-16)10-5-6-11(18)14(7-10)26(3,24)25/h5-9H,4,18H2,1-3H3,(H,19,21)
InChIKeyJGLHGCRDFFEFAL-UHFFFAOYSA-N
XLogP1.41
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66958855) is 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is CCNc1nc(-c2ccc(N)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JGLHGCRDFFEFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-4-19-16-15-13(20-9-22(2)17(15)23)8-12(21-16)10-5-6-11(18)14(7-10)26(3,24)25/h5-9H,4,18H2,1-3H3,(H,19,21).
What are the key properties of 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 373.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66958855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).