N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide

C22H18FN5O5 — CID 54730641

IUPACN-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide
SMILESCCN(C(=O)c1ccno1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C22H18FN5O5/c1-2-27(21(31)16-9-10-25-33-16)15-4-3-11-28-19(15)26-17(18(29)22(28)32)20(30)24-12-13-5-7-14(23)8-6-13/h3-11,29H,2,12H2,1H3,(H,24,30)
InChIKeySRROGGHIEHJFQH-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.12
Rot. Bonds6

About N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide

N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide (PubChem CID 54730641) has the molecular formula C22H18FN5O5 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide
PubChem CID54730641
Molecular FormulaC22H18FN5O5
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC NameN-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide
SMILESCCN(C(=O)c1ccno1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C22H18FN5O5/c1-2-27(21(31)16-9-10-25-33-16)15-4-3-11-28-19(15)26-17(18(29)22(28)32)20(30)24-12-13-5-7-14(23)8-6-13/h3-11,29H,2,12H2,1H3,(H,24,30)
InChIKeySRROGGHIEHJFQH-UHFFFAOYSA-N
XLogP2.12
TPSA130.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-((4-(4-methylpiperazin-1-yl)phenyl)methyl)-1,2-oxazole-5-carboxamide
CID 2738575
Isoxazole-5-carboxylic acid [4-(4-methyl-3-oxo-3,4-dihydro-quinoxalin-2-ylamino)-phenyl]-amide
CID 11451272
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methylisoxazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686326
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(4-phenylpiperidin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640042
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methylisoxazole-5-carboxamide
CID 53324153
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639887
N-benzyl-1,2-oxazole-5-carboxamide
CID 91004792
N-[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639665
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639888
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639889
N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640245
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640473

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide (CID 54730641) is N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide is CCN(C(=O)c1ccno1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12.
What is the InChIKey of N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is SRROGGHIEHJFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O5/c1-2-27(21(31)16-9-10-25-33-16)15-4-3-11-28-19(15)26-17(18(29)22(28)32)20(30)24-12-13-5-7-14(23)8-6-13/h3-11,29H,2,12H2,1H3,(H,24,30).
What are the key properties of N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide?
N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 451.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 54730641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).