N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide

C18H20ClFN4O4 — CID 54677530

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide
SMILESCN1CCOCC1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C18H20ClFN4O4/c1-23-5-6-28-9-13(23)16-22-14(15(25)18(27)24(16)2)17(26)21-8-10-3-4-12(20)11(19)7-10/h3-4,7,13,25H,5-6,8-9H2,1-2H3,(H,21,26)
InChIKeyXUQLPYKTRJNHSS-UHFFFAOYSA-N
MW410.83 g/mol
LogP1.21
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 54677530) has the molecular formula C18H20ClFN4O4 and a molecular weight of 410.83 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID54677530
Molecular FormulaC18H20ClFN4O4
Molecular Weight410.83 g/mol
Exact Mass410.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide
SMILESCN1CCOCC1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C18H20ClFN4O4/c1-23-5-6-28-9-13(23)16-22-14(15(25)18(27)24(16)2)17(26)21-8-10-3-4-12(20)11(19)7-10/h3-4,7,13,25H,5-6,8-9H2,1-2H3,(H,21,26)
InChIKeyXUQLPYKTRJNHSS-UHFFFAOYSA-N
XLogP1.21
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677524
N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682024
butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate
CID 70791341
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682039
3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid
CID 54711986
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfanylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
CID 87538420
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
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
9-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 54729447
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712036
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-3,4-dihydro-2H-quinolin-2-yl)-6-oxopyrimidine-4-carboxamide
CID 54703351
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride
CID 54677543

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide (CID 54677530) is N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide is CN1CCOCC1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is XUQLPYKTRJNHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O4/c1-23-5-6-28-9-13(23)16-22-14(15(25)18(27)24(16)2)17(26)21-8-10-3-4-12(20)11(19)7-10/h3-4,7,13,25H,5-6,8-9H2,1-2H3,(H,21,26).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 410.83 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).