7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C17H18N4O4S — CID 128999594

IUPAC7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCn1cnc2c(c1=O)CCN(S(=O)(=O)Cc1noc3ccccc13)C2
InChIInChI=1S/C17H18N4O4S/c1-2-20-11-18-14-9-21(8-7-13(14)17(20)22)26(23,24)10-15-12-5-3-4-6-16(12)25-19-15/h3-6,11H,2,7-10H2,1H3
InChIKeyAAJKPDUHJDTCOS-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.29
Rot. Bonds4

About 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 128999594) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID128999594
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCn1cnc2c(c1=O)CCN(S(=O)(=O)Cc1noc3ccccc13)C2
InChIInChI=1S/C17H18N4O4S/c1-2-20-11-18-14-9-21(8-7-13(14)17(20)22)26(23,24)10-15-12-5-3-4-6-16(12)25-19-15/h3-6,11H,2,7-10H2,1H3
InChIKeyAAJKPDUHJDTCOS-UHFFFAOYSA-N
XLogP1.29
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 128999594) is 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CCn1cnc2c(c1=O)CCN(S(=O)(=O)Cc1noc3ccccc13)C2.
What is the InChIKey of 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is AAJKPDUHJDTCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-2-20-11-18-14-9-21(8-7-13(14)17(20)22)26(23,24)10-15-12-5-3-4-6-16(12)25-19-15/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 374.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 128999594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).