1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane

C18H23FN6O — CID 143197055

IUPAC1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane
SMILESCC(C)CN(NC(=O)NCc1ccccc1)c1ccnc(C#N)n1.CF
InChIInChI=1S/C17H20N6O.CH3F/c1-13(2)12-23(16-8-9-19-15(10-18)21-16)22-17(24)20-11-14-6-4-3-5-7-14;1-2/h3-9,13H,11-12H2,1-2H3,(H2,20,22,24);1H3
InChIKeyOUUAGSMLBLDBOG-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.81
Rot. Bonds6

About 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane

1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane (PubChem CID 143197055) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane.

Molecular Properties

Compound Name1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane
PubChem CID143197055
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane
SMILESCC(C)CN(NC(=O)NCc1ccccc1)c1ccnc(C#N)n1.CF
InChIInChI=1S/C17H20N6O.CH3F/c1-13(2)12-23(16-8-9-19-15(10-18)21-16)22-17(24)20-11-14-6-4-3-5-7-14;1-2/h3-9,13H,11-12H2,1-2H3,(H2,20,22,24);1H3
InChIKeyOUUAGSMLBLDBOG-UHFFFAOYSA-N
XLogP2.81
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea
CID 11539492
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea
CID 11546978
N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid
CID 11689631
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 11546977
3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11587788
N'-(2-cyanopyrimidin-4-yl)-2-cyclopentyl-N'-(2-methylpropyl)acetohydrazide
CID 11666593
cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane
CID 143197062
1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea
CID 70327251
1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 11598625
N-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]acetohydrazide
CID 87891683
N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-fluorobenzohydrazide
CID 11587914
1-benzyl-3-(2-methylpropoxy)urea
CID 103829351

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane?
The IUPAC name of 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane (CID 143197055) is 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane.
What is the SMILES notation for 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane?
The canonical SMILES for 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane is CC(C)CN(NC(=O)NCc1ccccc1)c1ccnc(C#N)n1.CF.
What is the InChIKey of 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane?
The InChIKey is OUUAGSMLBLDBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O.CH3F/c1-13(2)12-23(16-8-9-19-15(10-18)21-16)22-17(24)20-11-14-6-4-3-5-7-14;1-2/h3-9,13H,11-12H2,1-2H3,(H2,20,22,24);1H3.
What are the key properties of 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane?
1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane has a molecular weight of 358.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane is sourced from PubChem (CID 143197055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).