6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide

C18H11F5N4O — CID 112851218

IUPAC6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)c(F)c2)cc(C(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C18H11F5N4O/c1-8-24-14(18(28)27-13-5-4-11(20)16(22)17(13)23)7-15(25-8)26-9-2-3-10(19)12(21)6-9/h2-7H,1H3,(H,27,28)(H,24,25,26)
InChIKeyMRYNQBCQQCXTCU-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.48
Rot. Bonds4

About 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide

6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide (PubChem CID 112851218) has the molecular formula C18H11F5N4O and a molecular weight of 394.30 g/mol. Its IUPAC name is 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
PubChem CID112851218
Molecular FormulaC18H11F5N4O
Molecular Weight394.30 g/mol
Exact Mass394.09
IUPAC Name6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)c(F)c2)cc(C(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C18H11F5N4O/c1-8-24-14(18(28)27-13-5-4-11(20)16(22)17(13)23)7-15(25-8)26-9-2-3-10(19)12(21)6-9/h2-7H,1H3,(H,27,28)(H,24,25,26)
InChIKeyMRYNQBCQQCXTCU-UHFFFAOYSA-N
XLogP4.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-fluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 112849811
6-(3,4-difluoroanilino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849232
N-(4-ethylphenyl)-2-methyl-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 112849470
N-(4-cyanophenyl)-6-(3,4-difluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112851206
N-(2,4-dichlorophenyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112849915
N-cyclopentyl-6-(3,4-difluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109363428
6-(3,4-dichloroanilino)-N-(2-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849857
6-(4-chloroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849931
N-(2-fluorophenyl)-2-methyl-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 112848349
6-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849936
6-[3-(dimethylamino)propylamino]-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109366701
N-(3,4-difluorophenyl)-2-methyl-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109360567

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide (CID 112851218) is 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide is Cc1nc(Nc2ccc(F)c(F)c2)cc(C(=O)Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is MRYNQBCQQCXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N4O/c1-8-24-14(18(28)27-13-5-4-11(20)16(22)17(13)23)7-15(25-8)26-9-2-3-10(19)12(21)6-9/h2-7H,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide?
6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 394.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 112851218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).