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

C20H14BrN5OS — CID 71506054

IUPAC4-[2-[4-(6-bromo-3-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(c2ccc(Br)nc2)NC(=O)N1
InChIInChI=1S/C20H14BrN5OS/c1-11-17(18(26-20(27)24-11)14-6-7-16(21)23-9-14)19-25-15(10-28-19)13-4-2-12(8-22)3-5-13/h2-7,9-10,18H,1H3,(H2,24,26,27)
InChIKeyZUBNLRDUMJNJHH-UHFFFAOYSA-N
MW452.34 g/mol
LogP4.62
Rot. Bonds3

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

4-[2-[4-(6-bromo-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71506054) has the molecular formula C20H14BrN5OS and a molecular weight of 452.34 g/mol. Its IUPAC name is 4-[2-[4-(6-bromo-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(6-bromo-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71506054
Molecular FormulaC20H14BrN5OS
Molecular Weight452.34 g/mol
Exact Mass451.01
IUPAC Name4-[2-[4-(6-bromo-3-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(c2ccc(Br)nc2)NC(=O)N1
InChIInChI=1S/C20H14BrN5OS/c1-11-17(18(26-20(27)24-11)14-6-7-16(21)23-9-14)19-25-15(10-28-19)13-4-2-12(8-22)3-5-13/h2-7,9-10,18H,1H3,(H2,24,26,27)
InChIKeyZUBNLRDUMJNJHH-UHFFFAOYSA-N
XLogP4.62
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.62
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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Related Compounds

CID 71504048
CID 71504048
CID 71504049
CID 71504049
CID 71504433
CID 71504433
CID 71506053
CID 71506053
CID 71506429
CID 71506429
CID 86574200
CID 86574200
CID 1352154
CID 1352154
CID 118709525
CID 118709525
CID 137645109
CID 137645109
CID 71504235
CID 71504235
CID 71506430
CID 71506430
CID 71506815
CID 71506815

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-bromo-3-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-(6-bromo-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71506054) is 4-[2-[4-(6-bromo-3-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-(6-bromo-3-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-(6-bromo-3-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(c2ccc(Br)nc2)NC(=O)N1.
What is the InChIKey of 4-[2-[4-(6-bromo-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is ZUBNLRDUMJNJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN5OS/c1-11-17(18(26-20(27)24-11)14-6-7-16(21)23-9-14)19-25-15(10-28-19)13-4-2-12(8-22)3-5-13/h2-7,9-10,18H,1H3,(H2,24,26,27).
What are the key properties of 4-[2-[4-(6-bromo-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(6-bromo-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 452.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6-bromo-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71506054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).