2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid

C13H12N4O3 — CID 5111969

IUPAC2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid
SMILESN#Cc1c2n(c3c(=O)n(CC(=O)O)cnc13)CCCC2
InChIInChI=1S/C13H12N4O3/c14-5-8-9-3-1-2-4-17(9)12-11(8)15-7-16(13(12)20)6-10(18)19/h7H,1-4,6H2,(H,18,19)
InChIKeyXINRDHQHMPWOOT-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.49
Rot. Bonds2

About 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid

2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid (PubChem CID 5111969) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid
PubChem CID5111969
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid
SMILESN#Cc1c2n(c3c(=O)n(CC(=O)O)cnc13)CCCC2
InChIInChI=1S/C13H12N4O3/c14-5-8-9-3-1-2-4-17(9)12-11(8)15-7-16(13(12)20)6-10(18)19/h7H,1-4,6H2,(H,18,19)
InChIKeyXINRDHQHMPWOOT-UHFFFAOYSA-N
XLogP0.49
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid?
The IUPAC name of 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid (CID 5111969) is 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid.
What is the SMILES notation for 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid?
The canonical SMILES for 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid is N#Cc1c2n(c3c(=O)n(CC(=O)O)cnc13)CCCC2.
What is the InChIKey of 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid?
The InChIKey is XINRDHQHMPWOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c14-5-8-9-3-1-2-4-17(9)12-11(8)15-7-16(13(12)20)6-10(18)19/h7H,1-4,6H2,(H,18,19).
What are the key properties of 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid?
2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid has a molecular weight of 272.26 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetic acid is sourced from PubChem (CID 5111969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).