(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C18H23N3O — CID 126373393

IUPAC(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc([C@@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc1
InChIInChI=1S/C18H23N3O/c1-11(2)12-6-8-13(9-7-12)15-14(10-19)16(18(3,4)5)21-17(22)20-15/h6-9,11,15H,1-5H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyKSQCVDBRNHLDPX-HNNXBMFYSA-N
MW297.40 g/mol
LogP3.99
Rot. Bonds2

About (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile

(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126373393) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID126373393
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc([C@@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc1
InChIInChI=1S/C18H23N3O/c1-11(2)12-6-8-13(9-7-12)15-14(10-19)16(18(3,4)5)21-17(22)20-15/h6-9,11,15H,1-5H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyKSQCVDBRNHLDPX-HNNXBMFYSA-N
XLogP3.99
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126373393) is (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC(C)c1ccc([C@@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc1.
What is the InChIKey of (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is KSQCVDBRNHLDPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-11(2)12-6-8-13(9-7-12)15-14(10-19)16(18(3,4)5)21-17(22)20-15/h6-9,11,15H,1-5H3,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 297.40 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126373393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).