benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate

C22H21ClN4O5 — CID 135601662

IUPACbenzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate
SMILESCc1ccc(CNC(=O)c2nc(CNC(=O)OCc3ccccc3)[nH]c(=O)c2O)cc1Cl
InChIInChI=1S/C22H21ClN4O5/c1-13-7-8-15(9-16(13)23)10-24-20(29)18-19(28)21(30)27-17(26-18)11-25-22(31)32-12-14-5-3-2-4-6-14/h2-9,28H,10-12H2,1H3,(H,24,29)(H,25,31)(H,26,27,30)
InChIKeyJYFZBXBUHMPGRA-UHFFFAOYSA-N
MW456.89 g/mol
LogP2.79
Rot. Bonds7

About benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate

benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate (PubChem CID 135601662) has the molecular formula C22H21ClN4O5 and a molecular weight of 456.89 g/mol. Its IUPAC name is benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate
PubChem CID135601662
Molecular FormulaC22H21ClN4O5
Molecular Weight456.89 g/mol
Exact Mass456.12
IUPAC Namebenzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate
SMILESCc1ccc(CNC(=O)c2nc(CNC(=O)OCc3ccccc3)[nH]c(=O)c2O)cc1Cl
InChIInChI=1S/C22H21ClN4O5/c1-13-7-8-15(9-16(13)23)10-24-20(29)18-19(28)21(30)27-17(26-18)11-25-22(31)32-12-14-5-3-2-4-6-14/h2-9,28H,10-12H2,1H3,(H,24,29)(H,25,31)(H,26,27,30)
InChIKeyJYFZBXBUHMPGRA-UHFFFAOYSA-N
XLogP2.79
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate (CID 135601662) is benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate is Cc1ccc(CNC(=O)c2nc(CNC(=O)OCc3ccccc3)[nH]c(=O)c2O)cc1Cl.
What is the InChIKey of benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate?
The InChIKey is JYFZBXBUHMPGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5/c1-13-7-8-15(9-16(13)23)10-24-20(29)18-19(28)21(30)27-17(26-18)11-25-22(31)32-12-14-5-3-2-4-6-14/h2-9,28H,10-12H2,1H3,(H,24,29)(H,25,31)(H,26,27,30).
What are the key properties of benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate?
benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate has a molecular weight of 456.89 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate is sourced from PubChem (CID 135601662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).