methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate

C17H15F3N6O3 — CID 178097064

IUPACmethyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NC(C)c2cc3c(=O)[nH]c(C)nc3nc2C(F)(F)F)nc1
InChIInChI=1S/C17H15F3N6O3/c1-7(23-16-21-5-9(6-22-16)15(28)29-3)10-4-11-13(24-8(2)25-14(11)27)26-12(10)17(18,19)20/h4-7H,1-3H3,(H,21,22,23)(H,24,25,26,27)
InChIKeyBBZPTKWDRBVJKK-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate

methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate (PubChem CID 178097064) has the molecular formula C17H15F3N6O3 and a molecular weight of 408.34 g/mol. Its IUPAC name is methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate
PubChem CID178097064
Molecular FormulaC17H15F3N6O3
Molecular Weight408.34 g/mol
Exact Mass408.12
IUPAC Namemethyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NC(C)c2cc3c(=O)[nH]c(C)nc3nc2C(F)(F)F)nc1
InChIInChI=1S/C17H15F3N6O3/c1-7(23-16-21-5-9(6-22-16)15(28)29-3)10-4-11-13(24-8(2)25-14(11)27)26-12(10)17(18,19)20/h4-7H,1-3H3,(H,21,22,23)(H,24,25,26,27)
InChIKeyBBZPTKWDRBVJKK-UHFFFAOYSA-N
XLogP2.40
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid
CID 178097847
5-(2,6-dimethylmorpholine-4-carbonyl)-2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyridine-3-carbonitrile
CID 178097209
methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate
CID 178097332
6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178098162
6-chloro-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 155463798
8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097597
6-[(1S)-1-[[3-fluoro-5-[(2S)-2-methyl-6-methylidenemorpholine-4-carbonyl]-2-pyridinyl]oxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178097806
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178098433
methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097250
6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178097169
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate (CID 178097064) is methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate is COC(=O)c1cnc(NC(C)c2cc3c(=O)[nH]c(C)nc3nc2C(F)(F)F)nc1.
What is the InChIKey of methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is BBZPTKWDRBVJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3/c1-7(23-16-21-5-9(6-22-16)15(28)29-3)10-4-11-13(24-8(2)25-14(11)27)26-12(10)17(18,19)20/h4-7H,1-3H3,(H,21,22,23)(H,24,25,26,27).
What are the key properties of methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate?
methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 408.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 178097064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).