4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid

C25H25N5O6 — CID 136630717

IUPAC4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(NCc1ccccc1)c1nc(-c2ccccc2NC(=O)C2CCN(C(=O)O)CC2)[nH]c(=O)c1O
InChIInChI=1S/C25H25N5O6/c31-20-19(23(33)26-14-15-6-2-1-3-7-15)28-21(29-24(20)34)17-8-4-5-9-18(17)27-22(32)16-10-12-30(13-11-16)25(35)36/h1-9,16,31H,10-14H2,(H,26,33)(H,27,32)(H,35,36)(H,28,29,34)
InChIKeyQYVPWOCWOROPDP-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.40
Rot. Bonds6

About 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid

4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 136630717) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID136630717
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(NCc1ccccc1)c1nc(-c2ccccc2NC(=O)C2CCN(C(=O)O)CC2)[nH]c(=O)c1O
InChIInChI=1S/C25H25N5O6/c31-20-19(23(33)26-14-15-6-2-1-3-7-15)28-21(29-24(20)34)17-8-4-5-9-18(17)27-22(32)16-10-12-30(13-11-16)25(35)36/h1-9,16,31H,10-14H2,(H,26,33)(H,27,32)(H,35,36)(H,28,29,34)
InChIKeyQYVPWOCWOROPDP-UHFFFAOYSA-N
XLogP2.40
TPSA164.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid (CID 136630717) is 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid is O=C(NCc1ccccc1)c1nc(-c2ccccc2NC(=O)C2CCN(C(=O)O)CC2)[nH]c(=O)c1O.
What is the InChIKey of 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is QYVPWOCWOROPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6/c31-20-19(23(33)26-14-15-6-2-1-3-7-15)28-21(29-24(20)34)17-8-4-5-9-18(17)27-22(32)16-10-12-30(13-11-16)25(35)36/h1-9,16,31H,10-14H2,(H,26,33)(H,27,32)(H,35,36)(H,28,29,34).
What are the key properties of 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid?
4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 491.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 136630717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).