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

C24H17N5OS — CID 71506815

IUPAC4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccnc3ccccc23)NC(=O)N1
InChIInChI=1S/C24H17N5OS/c1-14-21(23-28-20(13-31-23)16-8-6-15(12-25)7-9-16)22(29-24(30)27-14)18-10-11-26-19-5-3-2-4-17(18)19/h2-11,13,22H,1H3,(H2,27,29,30)
InChIKeyREUVFOBMQUHYFX-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.02
Rot. Bonds3

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

4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71506815) has the molecular formula C24H17N5OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID71506815
Molecular FormulaC24H17N5OS
Molecular Weight423.50 g/mol
Exact Mass423.12
IUPAC Name4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccnc3ccccc23)NC(=O)N1
InChIInChI=1S/C24H17N5OS/c1-14-21(23-28-20(13-31-23)16-8-6-15(12-25)7-9-16)22(29-24(30)27-14)18-10-11-26-19-5-3-2-4-17(18)19/h2-11,13,22H,1H3,(H2,27,29,30)
InChIKeyREUVFOBMQUHYFX-UHFFFAOYSA-N
XLogP5.02
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.02
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-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile (CID 71506815) is 4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-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-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccnc3ccccc23)NC(=O)N1.
What is the InChIKey of 4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is REUVFOBMQUHYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS/c1-14-21(23-28-20(13-31-23)16-8-6-15(12-25)7-9-16)22(29-24(30)27-14)18-10-11-26-19-5-3-2-4-17(18)19/h2-11,13,22H,1H3,(H2,27,29,30).
What are the key properties of 4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 423.50 g/mol, XLogP of 5.02, 3 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-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71506815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).