4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C27H20N4O2S — CID 71505165

IUPAC4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(Oc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C27H20N4O2S/c1-17-24(26-30-23(16-34-26)19-9-7-18(15-28)8-10-19)25(31-27(32)29-17)20-11-13-22(14-12-20)33-21-5-3-2-4-6-21/h2-14,16,25H,1H3,(H2,29,31,32)
InChIKeyHNEMKEUEGUKIKZ-UHFFFAOYSA-N
MW464.55 g/mol
LogP6.26
Rot. Bonds5

About 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71505165) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71505165
Molecular FormulaC27H20N4O2S
Molecular Weight464.55 g/mol
Exact Mass464.13
IUPAC Name4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(Oc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C27H20N4O2S/c1-17-24(26-30-23(16-34-26)19-9-7-18(15-28)8-10-19)25(31-27(32)29-17)20-11-13-22(14-12-20)33-21-5-3-2-4-6-21/h2-14,16,25H,1H3,(H2,29,31,32)
InChIKeyHNEMKEUEGUKIKZ-UHFFFAOYSA-N
XLogP6.26
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71505165) is 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(Oc3ccccc3)cc2)NC(=O)N1.
What is the InChIKey of 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is HNEMKEUEGUKIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2S/c1-17-24(26-30-23(16-34-26)19-9-7-18(15-28)8-10-19)25(31-27(32)29-17)20-11-13-22(14-12-20)33-21-5-3-2-4-6-21/h2-14,16,25H,1H3,(H2,29,31,32).
What are the key properties of 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 464.55 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71505165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).