3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C16H17N5O4S — CID 128999604

IUPAC3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCn1cnc2c(c1=O)CCN(S(=O)(=O)c1ccc3[nH]c(=O)[nH]c3c1)C2
InChIInChI=1S/C16H17N5O4S/c1-2-20-9-17-14-8-21(6-5-11(14)15(20)22)26(24,25)10-3-4-12-13(7-10)19-16(23)18-12/h3-4,7,9H,2,5-6,8H2,1H3,(H2,18,19,23)
InChIKeyZUXORTGVIPOAMA-UHFFFAOYSA-N
MW375.41 g/mol
LogP0.18
Rot. Bonds3

About 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 128999604) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID128999604
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCn1cnc2c(c1=O)CCN(S(=O)(=O)c1ccc3[nH]c(=O)[nH]c3c1)C2
InChIInChI=1S/C16H17N5O4S/c1-2-20-9-17-14-8-21(6-5-11(14)15(20)22)26(24,25)10-3-4-12-13(7-10)19-16(23)18-12/h3-4,7,9H,2,5-6,8H2,1H3,(H2,18,19,23)
InChIKeyZUXORTGVIPOAMA-UHFFFAOYSA-N
XLogP0.18
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 128999604) is 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CCn1cnc2c(c1=O)CCN(S(=O)(=O)c1ccc3[nH]c(=O)[nH]c3c1)C2.
What is the InChIKey of 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZUXORTGVIPOAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-2-20-9-17-14-8-21(6-5-11(14)15(20)22)26(24,25)10-3-4-12-13(7-10)19-16(23)18-12/h3-4,7,9H,2,5-6,8H2,1H3,(H2,18,19,23).
What are the key properties of 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 375.41 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 128999604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).