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

C18H15F2N5O3 — CID 160836212

IUPACN-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC2=NCC(F)(F)CN2)c1-c1ccncc1OC
InChIInChI=1S/C18H15F2N5O3/c1-21-11-3-4-12(26)15(14(11)10-5-6-22-7-13(10)28-2)16(27)25-17-23-8-18(19,20)9-24-17/h3-7,26H,8-9H2,2H3,(H2,23,24,25,27)
InChIKeySHLCRKZZIFKRCO-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.34
Rot. Bonds3

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

N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide (PubChem CID 160836212) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide.

Molecular Properties

Compound NameN-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide
PubChem CID160836212
Molecular FormulaC18H15F2N5O3
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC NameN-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC2=NCC(F)(F)CN2)c1-c1ccncc1OC
InChIInChI=1S/C18H15F2N5O3/c1-21-11-3-4-12(26)15(14(11)10-5-6-22-7-13(10)28-2)16(27)25-17-23-8-18(19,20)9-24-17/h3-7,26H,8-9H2,2H3,(H2,23,24,25,27)
InChIKeySHLCRKZZIFKRCO-UHFFFAOYSA-N
XLogP2.34
TPSA100.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-methoxy-4-pyridinyl)benzamide?
The IUPAC name of N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide (CID 160836212) is N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide.
What is the SMILES notation for N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide?
The canonical SMILES for N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide is [C-]#[N+]c1ccc(O)c(C(=O)NC2=NCC(F)(F)CN2)c1-c1ccncc1OC.
What is the InChIKey of N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide?
The InChIKey is SHLCRKZZIFKRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O3/c1-21-11-3-4-12(26)15(14(11)10-5-6-22-7-13(10)28-2)16(27)25-17-23-8-18(19,20)9-24-17/h3-7,26H,8-9H2,2H3,(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-(3-methoxy-4-pyridinyl)benzamide?
N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-6-hydroxy-3-isocyano-2-(3-methoxy-4-pyridinyl)benzamide has a molecular weight of 387.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-methoxy-4-pyridinyl)benzamide is sourced from PubChem (CID 160836212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).