(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C15H16FN3O — CID 126375204

IUPAC(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)C1=C(C#N)[C@@H](c2cccc(F)c2)NC(=O)N1
InChIInChI=1S/C15H16FN3O/c1-15(2,3)13-11(8-17)12(18-14(20)19-13)9-5-4-6-10(16)7-9/h4-7,12H,1-3H3,(H2,18,19,20)/t12-/m1/s1
InChIKeyAVLUDPPWRGIZBT-GFCCVEGCSA-N
MW273.31 g/mol
LogP3.00
Rot. Bonds1

About (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126375204) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID126375204
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)C1=C(C#N)[C@@H](c2cccc(F)c2)NC(=O)N1
InChIInChI=1S/C15H16FN3O/c1-15(2,3)13-11(8-17)12(18-14(20)19-13)9-5-4-6-10(16)7-9/h4-7,12H,1-3H3,(H2,18,19,20)/t12-/m1/s1
InChIKeyAVLUDPPWRGIZBT-GFCCVEGCSA-N
XLogP3.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126375204) is (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC(C)(C)C1=C(C#N)[C@@H](c2cccc(F)c2)NC(=O)N1.
What is the InChIKey of (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is AVLUDPPWRGIZBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-15(2,3)13-11(8-17)12(18-14(20)19-13)9-5-4-6-10(16)7-9/h4-7,12H,1-3H3,(H2,18,19,20)/t12-/m1/s1.
What are the key properties of (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 273.31 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126375204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).