[6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid

C16H18FN3O2 — CID 141168025

IUPAC[6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid
SMILESCC(C)c1nc(CN(C)C(=O)O)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O2/c1-10(2)15-18-13(9-20(3)16(21)22)8-14(19-15)11-4-6-12(17)7-5-11/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyOFZSHVWVZAIROV-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.52
Rot. Bonds4

About [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid

[6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid (PubChem CID 141168025) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid
PubChem CID141168025
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name[6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid
SMILESCC(C)c1nc(CN(C)C(=O)O)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O2/c1-10(2)15-18-13(9-20(3)16(21)22)8-14(19-15)11-4-6-12(17)7-5-11/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyOFZSHVWVZAIROV-UHFFFAOYSA-N
XLogP3.52
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid?
The IUPAC name of [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid (CID 141168025) is [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid?
The canonical SMILES for [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid is CC(C)c1nc(CN(C)C(=O)O)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid?
The InChIKey is OFZSHVWVZAIROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10(2)15-18-13(9-20(3)16(21)22)8-14(19-15)11-4-6-12(17)7-5-11/h4-8,10H,9H2,1-3H3,(H,21,22).
What are the key properties of [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid?
[6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid has a molecular weight of 303.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 141168025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).