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

C20H14ClN5OS — CID 71504235

IUPAC4-[2-[4-(2-chloro-4-pyridinyl)-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(c2ccnc(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H14ClN5OS/c1-11-17(18(26-20(27)24-11)14-6-7-23-16(21)8-14)19-25-15(10-28-19)13-4-2-12(9-22)3-5-13/h2-8,10,18H,1H3,(H2,24,26,27)
InChIKeyCLGSQFRBYZAMPQ-UHFFFAOYSA-N
MW407.89 g/mol
LogP4.52
Rot. Bonds3

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

4-[2-[4-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71504235) has the molecular formula C20H14ClN5OS and a molecular weight of 407.89 g/mol. Its IUPAC name is 4-[2-[4-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71504235
Molecular FormulaC20H14ClN5OS
Molecular Weight407.89 g/mol
Exact Mass407.06
IUPAC Name4-[2-[4-(2-chloro-4-pyridinyl)-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(c2ccnc(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H14ClN5OS/c1-11-17(18(26-20(27)24-11)14-6-7-23-16(21)8-14)19-25-15(10-28-19)13-4-2-12(9-22)3-5-13/h2-8,10,18H,1H3,(H2,24,26,27)
InChIKeyCLGSQFRBYZAMPQ-UHFFFAOYSA-N
XLogP4.52
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[4-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71504235) is 4-[2-[4-(2-chloro-4-pyridinyl)-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-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-(2-chloro-4-pyridinyl)-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(c2ccnc(Cl)c2)NC(=O)N1.
What is the InChIKey of 4-[2-[4-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is CLGSQFRBYZAMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5OS/c1-11-17(18(26-20(27)24-11)14-6-7-23-16(21)8-14)19-25-15(10-28-19)13-4-2-12(9-22)3-5-13/h2-8,10,18H,1H3,(H2,24,26,27).
What are the key properties of 4-[2-[4-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 407.89 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-chloro-4-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71504235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).