N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide

C21H23ClFN5O5 — CID 59771044

IUPACN'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)c(Cl)c1)c(O)c2=O
InChIInChI=1S/C21H23ClFN5O5/c1-26(2)20(32)21(33)27(3)14-5-4-8-28-17(14)25-15(16(29)19(28)31)18(30)24-10-11-6-7-13(23)12(22)9-11/h6-7,9,14,29H,4-5,8,10H2,1-3H3,(H,24,30)
InChIKeyJSXNILPFJXRHHW-UHFFFAOYSA-N
MW479.90 g/mol
LogP1.05
Rot. Bonds4

About N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide

N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide (PubChem CID 59771044) has the molecular formula C21H23ClFN5O5 and a molecular weight of 479.90 g/mol. Its IUPAC name is N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
PubChem CID59771044
Molecular FormulaC21H23ClFN5O5
Molecular Weight479.90 g/mol
Exact Mass479.14
IUPAC NameN'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)c(Cl)c1)c(O)c2=O
InChIInChI=1S/C21H23ClFN5O5/c1-26(2)20(32)21(33)27(3)14-5-4-8-28-17(14)25-15(16(29)19(28)31)18(30)24-10-11-6-7-13(23)12(22)9-11/h6-7,9,14,29H,4-5,8,10H2,1-3H3,(H,24,30)
InChIKeyJSXNILPFJXRHHW-UHFFFAOYSA-N
XLogP1.05
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771064
N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913899
N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)oxamide
CID 59771051
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1-methylimidazole-2-carbonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 59771028
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913922
9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913907
N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 57336780
N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide
CID 54677530
N'-[(6R,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 54748155
N-[(10R)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-dien-12-yl]-N',N'-dimethyloxamide
CID 91382525
N-[[2-[(3,4-difluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-8-yl]methyl]-N',N'-dimethyloxamide
CID 70970069
N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 161324065

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide (CID 59771044) is N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide is CN(C)C(=O)C(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)c(Cl)c1)c(O)c2=O.
What is the InChIKey of N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
The InChIKey is JSXNILPFJXRHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O5/c1-26(2)20(32)21(33)27(3)14-5-4-8-28-17(14)25-15(16(29)19(28)31)18(30)24-10-11-6-7-13(23)12(22)9-11/h6-7,9,14,29H,4-5,8,10H2,1-3H3,(H,24,30).
What are the key properties of N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide has a molecular weight of 479.90 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 59771044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).