3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid

C16H19N3O4 — CID 119207034

IUPAC3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1ccn2c(=O)c(C(=O)N(CCC(=O)O)C(C)C)cnc2c1
InChIInChI=1S/C16H19N3O4/c1-10(2)18(7-5-14(20)21)15(22)12-9-17-13-8-11(3)4-6-19(13)16(12)23/h4,6,8-10H,5,7H2,1-3H3,(H,20,21)
InChIKeyJIPVSQKMGNGLSC-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.33
Rot. Bonds5

About 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid

3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 119207034) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID119207034
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1ccn2c(=O)c(C(=O)N(CCC(=O)O)C(C)C)cnc2c1
InChIInChI=1S/C16H19N3O4/c1-10(2)18(7-5-14(20)21)15(22)12-9-17-13-8-11(3)4-6-19(13)16(12)23/h4,6,8-10H,5,7H2,1-3H3,(H,20,21)
InChIKeyJIPVSQKMGNGLSC-UHFFFAOYSA-N
XLogP1.33
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid (CID 119207034) is 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid is Cc1ccn2c(=O)c(C(=O)N(CCC(=O)O)C(C)C)cnc2c1.
What is the InChIKey of 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is JIPVSQKMGNGLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10(2)18(7-5-14(20)21)15(22)12-9-17-13-8-11(3)4-6-19(13)16(12)23/h4,6,8-10H,5,7H2,1-3H3,(H,20,21).
What are the key properties of 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).