2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one

C20H20N4O2 — CID 145071645

IUPAC2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NCC(O)c2ccccc2)nc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H20N4O2/c21-12-16-19(22-13-17(25)15-9-5-2-6-10-15)23-18(24-20(16)26)11-14-7-3-1-4-8-14/h1-10,12,17,21,25H,11,13H2,(H2,22,23,24,26)/b21-12+
InChIKeyNGPYCYQFXZZVNY-CIAFOILYSA-N
MW348.41 g/mol
LogP2.50
Rot. Bonds7

About 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one

2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 145071645) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
PubChem CID145071645
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NCC(O)c2ccccc2)nc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H20N4O2/c21-12-16-19(22-13-17(25)15-9-5-2-6-10-15)23-18(24-20(16)26)11-14-7-3-1-4-8-14/h1-10,12,17,21,25H,11,13H2,(H2,22,23,24,26)/b21-12+
InChIKeyNGPYCYQFXZZVNY-CIAFOILYSA-N
XLogP2.50
TPSA101.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorophenyl)methyl]-4-[(2-hydroxy-6-phenylhexan-3-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 141917512
5-ethanimidoyl-4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-1H-pyrimidin-6-one
CID 145199250
2-[[2-(3-Fluorophenyl)-2-hydroxyethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 75405523
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 109963603
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 110888730
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 110891745
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 111565786
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 111566239
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 111566247
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 136759276
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]acetamide
CID 136920433
4-[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methyl-1H-pyrimidin-6-one
CID 154785979

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one (CID 145071645) is 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1c(NCC(O)c2ccccc2)nc(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is NGPYCYQFXZZVNY-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O2/c21-12-16-19(22-13-17(25)15-9-5-2-6-10-15)23-18(24-20(16)26)11-14-7-3-1-4-8-14/h1-10,12,17,21,25H,11,13H2,(H2,22,23,24,26)/b21-12+.
What are the key properties of 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 348.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 145071645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).