2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid

C14H16FN3O4 — CID 148923330

IUPAC2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCCc1nc2c(F)cc(NC(C)(C)C(=O)O)cn2c(=O)c1O
InChIInChI=1S/C14H16FN3O4/c1-4-9-10(19)12(20)18-6-7(5-8(15)11(18)16-9)17-14(2,3)13(21)22/h5-6,17,19H,4H2,1-3H3,(H,21,22)
InChIKeyPKMYIKRVMSCTNY-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.38
Rot. Bonds4

About 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid

2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (PubChem CID 148923330) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
PubChem CID148923330
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCCc1nc2c(F)cc(NC(C)(C)C(=O)O)cn2c(=O)c1O
InChIInChI=1S/C14H16FN3O4/c1-4-9-10(19)12(20)18-6-7(5-8(15)11(18)16-9)17-14(2,3)13(21)22/h5-6,17,19H,4H2,1-3H3,(H,21,22)
InChIKeyPKMYIKRVMSCTNY-UHFFFAOYSA-N
XLogP1.38
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid with MolForge

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Related Compounds

Methyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate
CID 147107455
2-[(9-Fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
CID 147692647
Methyl 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate
CID 148216837
Methyl 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate
CID 149381722
2-[(2-Ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
CID 153038473
2-[(2-Ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
CID 154932746
2-[(2-Ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
CID 154932933
Ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate
CID 163780970
2-[(2-Ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
CID 146982611
Methyl 2-[(2-ethyl-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate
CID 147304410
2-[(2-Ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
CID 147610517
Methyl 2-[(2-ethyl-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate
CID 148673251

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (CID 148923330) is 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is CCc1nc2c(F)cc(NC(C)(C)C(=O)O)cn2c(=O)c1O.
What is the InChIKey of 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The InChIKey is PKMYIKRVMSCTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O4/c1-4-9-10(19)12(20)18-6-7(5-8(15)11(18)16-9)17-14(2,3)13(21)22/h5-6,17,19H,4H2,1-3H3,(H,21,22).
What are the key properties of 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid has a molecular weight of 309.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 148923330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).