N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide

C13H11F3N4O2 — CID 139563976

IUPACN-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide
SMILESCOc1cnc(CNC=O)cc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H11F3N4O2/c1-22-11-6-18-9(5-17-7-21)2-10(11)8-3-19-12(20-4-8)13(14,15)16/h2-4,6-7H,5H2,1H3,(H,17,21)
InChIKeyZAQPNXQSQZVGBV-UHFFFAOYSA-N
MW312.25 g/mol
LogP1.81
Rot. Bonds5

About N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide

N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide (PubChem CID 139563976) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide.

Molecular Properties

Compound NameN-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide
PubChem CID139563976
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC NameN-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide
SMILESCOc1cnc(CNC=O)cc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H11F3N4O2/c1-22-11-6-18-9(5-17-7-21)2-10(11)8-3-19-12(20-4-8)13(14,15)16/h2-4,6-7H,5H2,1H3,(H,17,21)
InChIKeyZAQPNXQSQZVGBV-UHFFFAOYSA-N
XLogP1.81
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide?
The IUPAC name of N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide (CID 139563976) is N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide.
What is the SMILES notation for N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide?
The canonical SMILES for N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide is COc1cnc(CNC=O)cc1-c1cnc(C(F)(F)F)nc1.
What is the InChIKey of N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide?
The InChIKey is ZAQPNXQSQZVGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c1-22-11-6-18-9(5-17-7-21)2-10(11)8-3-19-12(20-4-8)13(14,15)16/h2-4,6-7H,5H2,1H3,(H,17,21).
What are the key properties of N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide?
N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide has a molecular weight of 312.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide is sourced from PubChem (CID 139563976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).