7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C17H27N3O2 — CID 128965604

IUPAC7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCCC(CC)Cn1cnc2c(c1=O)CCN(C(C)=O)C2
InChIInChI=1S/C17H27N3O2/c1-4-6-7-14(5-2)10-20-12-18-16-11-19(13(3)21)9-8-15(16)17(20)22/h12,14H,4-11H2,1-3H3
InChIKeyYYCMBUBZZLUPDU-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.36
Rot. Bonds6

About 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 128965604) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID128965604
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCCC(CC)Cn1cnc2c(c1=O)CCN(C(C)=O)C2
InChIInChI=1S/C17H27N3O2/c1-4-6-7-14(5-2)10-20-12-18-16-11-19(13(3)21)9-8-15(16)17(20)22/h12,14H,4-11H2,1-3H3
InChIKeyYYCMBUBZZLUPDU-UHFFFAOYSA-N
XLogP2.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 128965604) is 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CCCCC(CC)Cn1cnc2c(c1=O)CCN(C(C)=O)C2.
What is the InChIKey of 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YYCMBUBZZLUPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-6-7-14(5-2)10-20-12-18-16-11-19(13(3)21)9-8-15(16)17(20)22/h12,14H,4-11H2,1-3H3.
What are the key properties of 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 305.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-(2-ethylhexyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 128965604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).