N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide

C22H26FN5O6 — CID 54711988

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C(C)(C)NC(=O)C(=O)N2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H26FN5O6/c1-22(2,26-18(31)20(33)28-8-10-34-11-9-28)21-25-15(16(29)19(32)27(21)3)17(30)24-12-13-4-6-14(23)7-5-13/h4-7,29H,8-12H2,1-3H3,(H,24,30)(H,26,31)
InChIKeyDWNWXQVKMRJASU-UHFFFAOYSA-N
MW475.48 g/mol
LogP-0.23
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide (PubChem CID 54711988) has the molecular formula C22H26FN5O6 and a molecular weight of 475.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide
PubChem CID54711988
Molecular FormulaC22H26FN5O6
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C(C)(C)NC(=O)C(=O)N2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H26FN5O6/c1-22(2,26-18(31)20(33)28-8-10-34-11-9-28)21-25-15(16(29)19(32)27(21)3)17(30)24-12-13-4-6-14(23)7-5-13/h4-7,29H,8-12H2,1-3H3,(H,24,30)(H,26,31)
InChIKeyDWNWXQVKMRJASU-UHFFFAOYSA-N
XLogP-0.23
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677593
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677595

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide (CID 54711988) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide is Cn1c(C(C)(C)NC(=O)C(=O)N2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide?
The InChIKey is DWNWXQVKMRJASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O6/c1-22(2,26-18(31)20(33)28-8-10-34-11-9-28)21-25-15(16(29)19(32)27(21)3)17(30)24-12-13-4-6-14(23)7-5-13/h4-7,29H,8-12H2,1-3H3,(H,24,30)(H,26,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide has a molecular weight of 475.48 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-[(2-morpholin-4-yl-2-oxoacetyl)amino]propan-2-yl]-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54711988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).