2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile

C20H15F3N4O2 — CID 134291427

IUPAC2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(Nc2nc(=O)c(C#N)cn2Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C20H15F3N4O2/c1-11-3-4-14(29-2)7-17(11)25-20-26-19(28)13(8-24)10-27(20)9-12-5-15(21)18(23)16(22)6-12/h3-7,10H,9H2,1-2H3,(H,25,26,28)
InChIKeyKCMOGBAGAKPVGX-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.64
Rot. Bonds5

About 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile

2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile (PubChem CID 134291427) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile
PubChem CID134291427
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(Nc2nc(=O)c(C#N)cn2Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C20H15F3N4O2/c1-11-3-4-14(29-2)7-17(11)25-20-26-19(28)13(8-24)10-27(20)9-12-5-15(21)18(23)16(22)6-12/h3-7,10H,9H2,1-2H3,(H,25,26,28)
InChIKeyKCMOGBAGAKPVGX-UHFFFAOYSA-N
XLogP3.64
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile (CID 134291427) is 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile is COc1ccc(C)c(Nc2nc(=O)c(C#N)cn2Cc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile?
The InChIKey is KCMOGBAGAKPVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-11-3-4-14(29-2)7-17(11)25-20-26-19(28)13(8-24)10-27(20)9-12-5-15(21)18(23)16(22)6-12/h3-7,10H,9H2,1-2H3,(H,25,26,28).
What are the key properties of 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile?
2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile has a molecular weight of 400.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134291427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).