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

C23H17N5OS — CID 71506626

IUPAC4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3[nH]2)NC(=O)N1
InChIInChI=1S/C23H17N5OS/c1-13-20(22-27-19(12-30-22)15-8-6-14(11-24)7-9-15)21(28-23(29)25-13)18-10-16-4-2-3-5-17(16)26-18/h2-10,12,21,26H,1H3,(H2,25,28,29)
InChIKeyZQTBNICPJLZTCQ-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.95
Rot. Bonds3

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

4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71506626) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71506626
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3[nH]2)NC(=O)N1
InChIInChI=1S/C23H17N5OS/c1-13-20(22-27-19(12-30-22)15-8-6-14(11-24)7-9-15)21(28-23(29)25-13)18-10-16-4-2-3-5-17(16)26-18/h2-10,12,21,26H,1H3,(H2,25,28,29)
InChIKeyZQTBNICPJLZTCQ-UHFFFAOYSA-N
XLogP4.95
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71506626) is 4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3[nH]2)NC(=O)N1.
What is the InChIKey of 4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is ZQTBNICPJLZTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS/c1-13-20(22-27-19(12-30-22)15-8-6-14(11-24)7-9-15)21(28-23(29)25-13)18-10-16-4-2-3-5-17(16)26-18/h2-10,12,21,26H,1H3,(H2,25,28,29).
What are the key properties of 4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 411.49 g/mol, XLogP of 4.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71506626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).