3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide

C20H20FN5O3 — CID 146508152

IUPAC3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide
SMILESCOc1cnc(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NCC(C)(C)CN1
InChIInChI=1S/C20H20FN5O3/c1-20(2)9-24-19(25-10-20)26-18(28)17-13(27)5-4-11(7-22)16(17)12-6-15(21)23-8-14(12)29-3/h4-6,8,27H,9-10H2,1-3H3,(H2,24,25,26,28)
InChIKeyGTHPGVPNTDYTHT-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.19
Rot. Bonds3

About 3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide

3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide (PubChem CID 146508152) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide
PubChem CID146508152
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide
SMILESCOc1cnc(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NCC(C)(C)CN1
InChIInChI=1S/C20H20FN5O3/c1-20(2)9-24-19(25-10-20)26-18(28)17-13(27)5-4-11(7-22)16(17)12-6-15(21)23-8-14(12)29-3/h4-6,8,27H,9-10H2,1-3H3,(H2,24,25,26,28)
InChIKeyGTHPGVPNTDYTHT-UHFFFAOYSA-N
XLogP2.19
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide?
The IUPAC name of 3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide (CID 146508152) is 3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide is COc1cnc(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NCC(C)(C)CN1.
What is the InChIKey of 3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide?
The InChIKey is GTHPGVPNTDYTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-20(2)9-24-19(25-10-20)26-18(28)17-13(27)5-4-11(7-22)16(17)12-6-15(21)23-8-14(12)29-3/h4-6,8,27H,9-10H2,1-3H3,(H2,24,25,26,28).
What are the key properties of 3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide?
3-cyano-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide has a molecular weight of 397.41 g/mol, XLogP of 2.19, 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-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxybenzamide is sourced from PubChem (CID 146508152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).