2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide

C22H22F3N5O3 — CID 122505595

IUPAC2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide
SMILESCNc1cnc(Nc2ccccc2)nc1C(=O)NC(COC)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O3/c1-26-17-12-27-21(28-15-6-4-3-5-7-15)30-19(17)20(31)29-18(13-32-2)14-8-10-16(11-9-14)33-22(23,24)25/h3-12,18,26H,13H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyLZGOYHALTPAGJZ-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.28
Rot. Bonds9

About 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide

2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide (PubChem CID 122505595) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide
PubChem CID122505595
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide
SMILESCNc1cnc(Nc2ccccc2)nc1C(=O)NC(COC)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O3/c1-26-17-12-27-21(28-15-6-4-3-5-7-15)30-19(17)20(31)29-18(13-32-2)14-8-10-16(11-9-14)33-22(23,24)25/h3-12,18,26H,13H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyLZGOYHALTPAGJZ-UHFFFAOYSA-N
XLogP4.28
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 121361561
2-methoxy-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045845
(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 139414551
2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045789
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189892
3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
CID 68868530
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045761
5-N-methyl-2-N-phenylpyrimidine-2,4,5-triamine
CID 175235509
2-(3-methoxyazetidin-1-yl)-6-[(4-methoxyphenyl)methoxy]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 122505582
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
N-[(1R)-1-(4-ethoxyphenyl)-2-methoxyethyl]pyrazine-2-carboxamide
CID 124854277
9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine
CID 85470488

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide?
The IUPAC name of 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide (CID 122505595) is 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide?
The canonical SMILES for 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide is CNc1cnc(Nc2ccccc2)nc1C(=O)NC(COC)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide?
The InChIKey is LZGOYHALTPAGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-26-17-12-27-21(28-15-6-4-3-5-7-15)30-19(17)20(31)29-18(13-32-2)14-8-10-16(11-9-14)33-22(23,24)25/h3-12,18,26H,13H2,1-2H3,(H,29,31)(H,27,28,30).
What are the key properties of 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide?
2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-5-(methylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 122505595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).