N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

C27H21F6N5O4 — CID 87417548

IUPACN-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.CON(C)C(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C14H12F3N3O2.C13H9F3N2O2/c1-20(22-2)13(21)10-7-18-12(19-8-10)9-3-5-11(6-4-9)14(15,16)17;1-20-12(19)9-6-17-11(18-7-9)8-2-4-10(5-3-8)13(14,15)16/h3-8H,1-2H3;2-7H,1H3
InChIKeyIFDOXNPDFXRTBN-UHFFFAOYSA-N
MW593.48 g/mol
LogP5.74
Rot. Bonds5

About N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 87417548) has the molecular formula C27H21F6N5O4 and a molecular weight of 593.48 g/mol. Its IUPAC name is N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound NameN-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID87417548
Molecular FormulaC27H21F6N5O4
Molecular Weight593.48 g/mol
Exact Mass593.15
IUPAC NameN-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.CON(C)C(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C14H12F3N3O2.C13H9F3N2O2/c1-20(22-2)13(21)10-7-18-12(19-8-10)9-3-5-11(6-4-9)14(15,16)17;1-20-12(19)9-6-17-11(18-7-9)8-2-4-10(5-3-8)13(14,15)16/h3-8H,1-2H3;2-7H,1H3
InChIKeyIFDOXNPDFXRTBN-UHFFFAOYSA-N
XLogP5.74
TPSA107.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 87417548) is N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.CON(C)C(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is IFDOXNPDFXRTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2.C13H9F3N2O2/c1-20(22-2)13(21)10-7-18-12(19-8-10)9-3-5-11(6-4-9)14(15,16)17;1-20-12(19)9-6-17-11(18-7-9)8-2-4-10(5-3-8)13(14,15)16/h3-8H,1-2H3;2-7H,1H3.
What are the key properties of N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 593.48 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 87417548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).