N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide

C13H11ClFN3O2 — CID 53152265

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)NCc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C13H11ClFN3O2/c1-20-13-17-6-9(7-18-13)12(19)16-5-8-2-3-11(15)10(14)4-8/h2-4,6-7H,5H2,1H3,(H,16,19)
InChIKeyYQWUPKRRXCLUGJ-UHFFFAOYSA-N
MW295.70 g/mol
LogP2.21
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 53152265) has the molecular formula C13H11ClFN3O2 and a molecular weight of 295.70 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide
PubChem CID53152265
Molecular FormulaC13H11ClFN3O2
Molecular Weight295.70 g/mol
Exact Mass295.05
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)NCc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C13H11ClFN3O2/c1-20-13-17-6-9(7-18-13)12(19)16-5-8-2-3-11(15)10(14)4-8/h2-4,6-7H,5H2,1H3,(H,16,19)
InChIKeyYQWUPKRRXCLUGJ-UHFFFAOYSA-N
XLogP2.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide (CID 53152265) is N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)NCc2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide?
The InChIKey is YQWUPKRRXCLUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2/c1-20-13-17-6-9(7-18-13)12(19)16-5-8-2-3-11(15)10(14)4-8/h2-4,6-7H,5H2,1H3,(H,16,19).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 295.70 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 53152265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).