N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide

C25H27FN4O4 — CID 54677617

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
SMILESCN1C[C@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C25H27FN4O4/c1-29-14-19(34-15-17-6-4-3-5-7-17)12-20(29)23-28-21(22(31)25(33)30(23)2)24(32)27-13-16-8-10-18(26)11-9-16/h3-11,19-20,31H,12-15H2,1-2H3,(H,27,32)/t19-,20+/m1/s1
InChIKeyIEKQWIQTLCCVDM-UXHICEINSA-N
MW466.51 g/mol
LogP2.52
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide (PubChem CID 54677617) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
PubChem CID54677617
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
SMILESCN1C[C@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C25H27FN4O4/c1-29-14-19(34-15-17-6-4-3-5-7-17)12-20(29)23-28-21(22(31)25(33)30(23)2)24(32)27-13-16-8-10-18(26)11-9-16/h3-11,19-20,31H,12-15H2,1-2H3,(H,27,32)/t19-,20+/m1/s1
InChIKeyIEKQWIQTLCCVDM-UXHICEINSA-N
XLogP2.52
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
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
2-[(2S,4R)-4-(benzyloxy)-1-methylpiperidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677475
2-(4-ethylmorpholin-3-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677506
2-(4-acetylmorpholin-3-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677507
N-[(2-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677518
N-[(3-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677519
2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677615
2-[4-(dimethylamino)oxan-4-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54737239
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54748230
2-[4-(dimethylamino)tetrahydropyran-4-yl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide
CID 135446252

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide (CID 54677617) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide is CN1C[C@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide?
The InChIKey is IEKQWIQTLCCVDM-UXHICEINSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-29-14-19(34-15-17-6-4-3-5-7-17)12-20(29)23-28-21(22(31)25(33)30(23)2)24(32)27-13-16-8-10-18(26)11-9-16/h3-11,19-20,31H,12-15H2,1-2H3,(H,27,32)/t19-,20+/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).