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

C18H15F2N5O2 — CID 157472940

IUPACN-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC2=NCC(F)(F)CN2)c1-c1cncc(C)c1
InChIInChI=1S/C18H15F2N5O2/c1-10-5-11(7-22-6-10)14-12(21-2)3-4-13(26)15(14)16(27)25-17-23-8-18(19,20)9-24-17/h3-7,26H,8-9H2,1H3,(H2,23,24,25,27)
InChIKeyBVGHWDWPSVPQSR-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.64
Rot. Bonds2

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

N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide (PubChem CID 157472940) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide
PubChem CID157472940
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC NameN-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC2=NCC(F)(F)CN2)c1-c1cncc(C)c1
InChIInChI=1S/C18H15F2N5O2/c1-10-5-11(7-22-6-10)14-12(21-2)3-4-13(26)15(14)16(27)25-17-23-8-18(19,20)9-24-17/h3-7,26H,8-9H2,1H3,(H2,23,24,25,27)
InChIKeyBVGHWDWPSVPQSR-UHFFFAOYSA-N
XLogP2.64
TPSA90.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide?
The IUPAC name of N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide (CID 157472940) is N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide?
The canonical SMILES for N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide is [C-]#[N+]c1ccc(O)c(C(=O)NC2=NCC(F)(F)CN2)c1-c1cncc(C)c1.
What is the InChIKey of N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide?
The InChIKey is BVGHWDWPSVPQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c1-10-5-11(7-22-6-10)14-12(21-2)3-4-13(26)15(14)16(27)25-17-23-8-18(19,20)9-24-17/h3-7,26H,8-9H2,1H3,(H2,23,24,25,27).
What are the key properties of N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide?
N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide has a molecular weight of 371.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(5-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 157472940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).