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

C30H29FN4O4 — CID 135601611

IUPAC2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc([C@@H]2C[C@@H](OCc3ccccc3)CN2Cc2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C30H29FN4O4/c31-23-13-11-20(12-14-23)16-32-29(37)26-27(36)30(38)34-28(33-26)25-15-24(39-19-22-9-5-2-6-10-22)18-35(25)17-21-7-3-1-4-8-21/h1-14,24-25,36H,15-19H2,(H,32,37)(H,33,34,38)/t24-,25+/m1/s1
InChIKeySOHDJZSSTSGWLA-RPBOFIJWSA-N
MW528.58 g/mol
LogP4.08
Rot. Bonds9

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

2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135601611) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135601611
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc([C@@H]2C[C@@H](OCc3ccccc3)CN2Cc2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C30H29FN4O4/c31-23-13-11-20(12-14-23)16-32-29(37)26-27(36)30(38)34-28(33-26)25-15-24(39-19-22-9-5-2-6-10-22)18-35(25)17-21-7-3-1-4-8-21/h1-14,24-25,36H,15-19H2,(H,32,37)(H,33,34,38)/t24-,25+/m1/s1
InChIKeySOHDJZSSTSGWLA-RPBOFIJWSA-N
XLogP4.08
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135601611) is 2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is O=C(NCc1ccc(F)cc1)c1nc([C@@H]2C[C@@H](OCc3ccccc3)CN2Cc2ccccc2)[nH]c(=O)c1O.
What is the InChIKey of 2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is SOHDJZSSTSGWLA-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H29FN4O4/c31-23-13-11-20(12-14-23)16-32-29(37)26-27(36)30(38)34-28(33-26)25-15-24(39-19-22-9-5-2-6-10-22)18-35(25)17-21-7-3-1-4-8-21/h1-14,24-25,36H,15-19H2,(H,32,37)(H,33,34,38)/t24-,25+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).