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

C21H17N5O2S — CID 71504238

IUPAC4-[2-[4-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ncccc1C1NC(=O)NC(C)=C1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C21H17N5O2S/c1-12-17(18(26-21(27)24-12)15-4-3-9-23-19(15)28-2)20-25-16(11-29-20)14-7-5-13(10-22)6-8-14/h3-9,11,18H,1-2H3,(H2,24,26,27)
InChIKeyZIPSONCPHCHXKA-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.87
Rot. Bonds4

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

4-[2-[4-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71504238) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-[2-[4-(2-methoxy-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-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71504238
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name4-[2-[4-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ncccc1C1NC(=O)NC(C)=C1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C21H17N5O2S/c1-12-17(18(26-21(27)24-12)15-4-3-9-23-19(15)28-2)20-25-16(11-29-20)14-7-5-13(10-22)6-8-14/h3-9,11,18H,1-2H3,(H2,24,26,27)
InChIKeyZIPSONCPHCHXKA-UHFFFAOYSA-N
XLogP3.87
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-methoxy-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-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71504238) is 4-[2-[4-(2-methoxy-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-(2-methoxy-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-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is COc1ncccc1C1NC(=O)NC(C)=C1c1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-[4-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is ZIPSONCPHCHXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-12-17(18(26-21(27)24-12)15-4-3-9-23-19(15)28-2)20-25-16(11-29-20)14-7-5-13(10-22)6-8-14/h3-9,11,18H,1-2H3,(H2,24,26,27).
What are the key properties of 4-[2-[4-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 403.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71504238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).