3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

C18H16FN5O3 — CID 146508020

IUPAC3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCOc1cnc(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NCCCN1
InChIInChI=1S/C18H16FN5O3/c1-27-13-9-23-14(19)7-11(13)15-10(8-20)3-4-12(25)16(15)17(26)24-18-21-5-2-6-22-18/h3-4,7,9,25H,2,5-6H2,1H3,(H2,21,22,24,26)
InChIKeyJRHAAJCCHBCMLN-UHFFFAOYSA-N
MW369.36 g/mol
LogP1.55
Rot. Bonds3

About 3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 146508020) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is 3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
PubChem CID146508020
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCOc1cnc(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NCCCN1
InChIInChI=1S/C18H16FN5O3/c1-27-13-9-23-14(19)7-11(13)15-10(8-20)3-4-12(25)16(15)17(26)24-18-21-5-2-6-22-18/h3-4,7,9,25H,2,5-6H2,1H3,(H2,21,22,24,26)
InChIKeyJRHAAJCCHBCMLN-UHFFFAOYSA-N
XLogP1.55
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.55
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-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The IUPAC name of 3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 146508020) is 3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.
What is the SMILES notation for 3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The canonical SMILES for 3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is COc1cnc(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NCCCN1.
What is the InChIKey of 3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The InChIKey is JRHAAJCCHBCMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-27-13-9-23-14(19)7-11(13)15-10(8-20)3-4-12(25)16(15)17(26)24-18-21-5-2-6-22-18/h3-4,7,9,25H,2,5-6H2,1H3,(H2,21,22,24,26).
What are the key properties of 3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 369.36 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(2-fluoro-5-methoxy-4-pyridinyl)-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 146508020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).