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

C21H17N5O2S — CID 71504236

IUPAC4-[2-[4-(6-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ccc(C2NC(=O)NC(C)=C2c2nc(-c3ccc(C#N)cc3)cs2)cn1
InChIInChI=1S/C21H17N5O2S/c1-12-18(19(26-21(27)24-12)15-7-8-17(28-2)23-10-15)20-25-16(11-29-20)14-5-3-13(9-22)4-6-14/h3-8,10-11,19H,1-2H3,(H2,24,26,27)
InChIKeyWBEBINCDHKIBOJ-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.87
Rot. Bonds4

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

4-[2-[4-(6-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71504236) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-[2-[4-(6-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-(6-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71504236
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name4-[2-[4-(6-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ccc(C2NC(=O)NC(C)=C2c2nc(-c3ccc(C#N)cc3)cs2)cn1
InChIInChI=1S/C21H17N5O2S/c1-12-18(19(26-21(27)24-12)15-7-8-17(28-2)23-10-15)20-25-16(11-29-20)14-5-3-13(9-22)4-6-14/h3-8,10-11,19H,1-2H3,(H2,24,26,27)
InChIKeyWBEBINCDHKIBOJ-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-(6-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-(6-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71504236) is 4-[2-[4-(6-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-(6-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-(6-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is COc1ccc(C2NC(=O)NC(C)=C2c2nc(-c3ccc(C#N)cc3)cs2)cn1.
What is the InChIKey of 4-[2-[4-(6-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is WBEBINCDHKIBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-12-18(19(26-21(27)24-12)15-7-8-17(28-2)23-10-15)20-25-16(11-29-20)14-5-3-13(9-22)4-6-14/h3-8,10-11,19H,1-2H3,(H2,24,26,27).
What are the key properties of 4-[2-[4-(6-methoxy-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(6-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-(6-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 71504236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).