ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol

C24H18F6N6O3 — CID 158960566

IUPACethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)ncn1.OCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1
InChIInChI=1S/C13H10F3N3O2.C11H8F3N3O/c1-2-21-12(20)11-5-10(18-7-19-11)9-4-3-8(6-17-9)13(14,15)16;12-11(13,14)7-1-2-9(15-4-7)10-3-8(5-18)16-6-17-10/h3-7H,2H2,1H3;1-4,6,18H,5H2
InChIKeyJMOKPOQDMVOMSO-UHFFFAOYSA-N
MW552.44 g/mol
LogP4.78
Rot. Bonds5

About ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol

ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol (PubChem CID 158960566) has the molecular formula C24H18F6N6O3 and a molecular weight of 552.44 g/mol. Its IUPAC name is ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol.

Molecular Properties

Compound Nameethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol
PubChem CID158960566
Molecular FormulaC24H18F6N6O3
Molecular Weight552.44 g/mol
Exact Mass552.13
IUPAC Nameethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)ncn1.OCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1
InChIInChI=1S/C13H10F3N3O2.C11H8F3N3O/c1-2-21-12(20)11-5-10(18-7-19-11)9-4-3-8(6-17-9)13(14,15)16;12-11(13,14)7-1-2-9(15-4-7)10-3-8(5-18)16-6-17-10/h3-7H,2H2,1H3;1-4,6,18H,5H2
InChIKeyJMOKPOQDMVOMSO-UHFFFAOYSA-N
XLogP4.78
TPSA123.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol with MolForge

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Related Compounds

3-(Trifluoromethyl)-2-(5-(5-(trifluoromethyl)pyridin-2-ylamino)-1,8-naphthyridin-2-yl)isonicotinic acid
CID 49863868
4-[3-(Hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46850921
4-[4-(Hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869242
8-(Dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869243
8-[2-Hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869244
8-(Dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869513
4-[4-Fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869514
8-(Dimethylamino)-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869245
8-[2-Hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869302
8-(2-Hydroxyethylamino)-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869303
4-(3,5-Difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869697
2-[2-(1-Oxa-7-azaspiro[3.5]non-7-yl)pyrimidin-4-yl]isonicotinic acid
CID 70737937

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol?
The IUPAC name of ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol (CID 158960566) is ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol.
What is the SMILES notation for ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol?
The canonical SMILES for ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol is CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)ncn1.OCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1.
What is the InChIKey of ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol?
The InChIKey is JMOKPOQDMVOMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2.C11H8F3N3O/c1-2-21-12(20)11-5-10(18-7-19-11)9-4-3-8(6-17-9)13(14,15)16;12-11(13,14)7-1-2-9(15-4-7)10-3-8(5-18)16-6-17-10/h3-7H,2H2,1H3;1-4,6,18H,5H2.
What are the key properties of ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol?
ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol has a molecular weight of 552.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanol is sourced from PubChem (CID 158960566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).