3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid

C19H18N4O4 — CID 135860211

IUPAC3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid
SMILESO=C(O)CCc1nc2c(C(=O)Nc3ccccc3)n3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C19H18N4O4/c24-14(25)9-8-13-21-16-15(18(26)22-13)12-7-4-10-23(12)17(16)19(27)20-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,20,27)(H,24,25)(H,21,22,26)
InChIKeyKVIPVVYADRIHFI-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.94
Rot. Bonds5

About 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid

3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid (PubChem CID 135860211) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid
PubChem CID135860211
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid
SMILESO=C(O)CCc1nc2c(C(=O)Nc3ccccc3)n3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C19H18N4O4/c24-14(25)9-8-13-21-16-15(18(26)22-13)12-7-4-10-23(12)17(16)19(27)20-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,20,27)(H,24,25)(H,21,22,26)
InChIKeyKVIPVVYADRIHFI-UHFFFAOYSA-N
XLogP1.94
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
The IUPAC name of 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid (CID 135860211) is 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid is O=C(O)CCc1nc2c(C(=O)Nc3ccccc3)n3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
The InChIKey is KVIPVVYADRIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-14(25)9-8-13-21-16-15(18(26)22-13)12-7-4-10-23(12)17(16)19(27)20-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,20,27)(H,24,25)(H,21,22,26).
What are the key properties of 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid has a molecular weight of 366.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-5-(phenylcarbamoyl)-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid is sourced from PubChem (CID 135860211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).