3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide

C18H15F2N5O3 — CID 146508228

IUPAC3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide
SMILESCOc1cc(-c2c(C#N)ccc(O)c2C(=O)NC2=NCC(F)(F)CN2)ccn1
InChIInChI=1S/C18H15F2N5O3/c1-28-13-6-10(4-5-22-13)14-11(7-21)2-3-12(26)15(14)16(27)25-17-23-8-18(19,20)9-24-17/h2-6,26H,8-9H2,1H3,(H2,23,24,25,27)
InChIKeyCJPIVMIPDUPLKT-UHFFFAOYSA-N
MW387.35 g/mol
LogP1.66
Rot. Bonds3

About 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide

3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide (PubChem CID 146508228) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide
PubChem CID146508228
Molecular FormulaC18H15F2N5O3
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide
SMILESCOc1cc(-c2c(C#N)ccc(O)c2C(=O)NC2=NCC(F)(F)CN2)ccn1
InChIInChI=1S/C18H15F2N5O3/c1-28-13-6-10(4-5-22-13)14-11(7-21)2-3-12(26)15(14)16(27)25-17-23-8-18(19,20)9-24-17/h2-6,26H,8-9H2,1H3,(H2,23,24,25,27)
InChIKeyCJPIVMIPDUPLKT-UHFFFAOYSA-N
XLogP1.66
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide?
The IUPAC name of 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide (CID 146508228) is 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide.
What is the SMILES notation for 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide?
The canonical SMILES for 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide is COc1cc(-c2c(C#N)ccc(O)c2C(=O)NC2=NCC(F)(F)CN2)ccn1.
What is the InChIKey of 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide?
The InChIKey is CJPIVMIPDUPLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O3/c1-28-13-6-10(4-5-22-13)14-11(7-21)2-3-12(26)15(14)16(27)25-17-23-8-18(19,20)9-24-17/h2-6,26H,8-9H2,1H3,(H2,23,24,25,27).
What are the key properties of 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide?
3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide has a molecular weight of 387.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-2-(2-methoxy-4-pyridinyl)benzamide is sourced from PubChem (CID 146508228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).