6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid

C20H21F3N4O2 — CID 162654060

IUPAC6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC3(CCN(c4ccccc4C(F)(F)F)C3)C2)n1
InChIInChI=1S/C20H21F3N4O2/c1-13-10-15(17(28)29)25-18(24-13)27-9-7-19(12-27)6-8-26(11-19)16-5-3-2-4-14(16)20(21,22)23/h2-5,10H,6-9,11-12H2,1H3,(H,28,29)
InChIKeyIQTDYVLHVPFDHK-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.61
Rot. Bonds3

About 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid

6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid (PubChem CID 162654060) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid
PubChem CID162654060
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC3(CCN(c4ccccc4C(F)(F)F)C3)C2)n1
InChIInChI=1S/C20H21F3N4O2/c1-13-10-15(17(28)29)25-18(24-13)27-9-7-19(12-27)6-8-26(11-19)16-5-3-2-4-14(16)20(21,22)23/h2-5,10H,6-9,11-12H2,1H3,(H,28,29)
InChIKeyIQTDYVLHVPFDHK-UHFFFAOYSA-N
XLogP3.61
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3aR,6aS)-5-(2-Trifluoromethylphenyl)octahydropyrrolo[3,4-c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid
CID 86297622
2-((3aR,6aS)-5-(2-Trifluoromethylphenyl)octahydropyrrolo[3,4-c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 86297623
6-methyl-2-((3aR,5r,6aS)-5-(2-(trifluoromethyl)phenyl)hexahydrocyclopenta(c)pyrrol-2(1H)-yl)pyrimidine-4-carboxylic acid
CID 86304601
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-5,6-dimethylpyrimidine-4-carboxylic acid
CID 117614489
2-[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 118674777
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid
CID 118674788
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 118674806
6-Methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162646312
6-Methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162655121
2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181984
2-[(3aR,6aS)-5-[4-(trifluoromethyl)-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181987
2-[(3aR,6aS)-5-[2-(trifluoromethyl)-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122182099

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid (CID 162654060) is 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC3(CCN(c4ccccc4C(F)(F)F)C3)C2)n1.
What is the InChIKey of 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid?
The InChIKey is IQTDYVLHVPFDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-13-10-15(17(28)29)25-18(24-13)27-9-7-19(12-27)6-8-26(11-19)16-5-3-2-4-14(16)20(21,22)23/h2-5,10H,6-9,11-12H2,1H3,(H,28,29).
What are the key properties of 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid has a molecular weight of 406.41 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162654060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).