ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate

C21H17F3N6O3 — CID 140734913

IUPACethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate
SMILES[C-]#[N+]c1ccc(N2CCc3c(ncnc3Nc3nc(C(=O)OCC)co3)C2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N6O3/c1-3-32-19(31)17-10-33-20(28-17)29-18-13-6-7-30(9-16(13)26-11-27-18)12-4-5-15(25-2)14(8-12)21(22,23)24/h4-5,8,10-11H,3,6-7,9H2,1H3,(H,26,27,28,29)
InChIKeyZNOJQAJKPACFFX-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.52
Rot. Bonds5

About ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate

ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate (PubChem CID 140734913) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate
PubChem CID140734913
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Nameethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate
SMILES[C-]#[N+]c1ccc(N2CCc3c(ncnc3Nc3nc(C(=O)OCC)co3)C2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N6O3/c1-3-32-19(31)17-10-33-20(28-17)29-18-13-6-7-30(9-16(13)26-11-27-18)12-4-5-15(25-2)14(8-12)21(22,23)24/h4-5,8,10-11H,3,6-7,9H2,1H3,(H,26,27,28,29)
InChIKeyZNOJQAJKPACFFX-UHFFFAOYSA-N
XLogP4.52
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 140734922
7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 140734964
2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
CID 122500474
methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 118545119
2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid
CID 118545087
4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
CID 118545144
N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 139372421
ethyl 2-(4-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377091
ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate
CID 107645105
ethyl 2-[(1-methylpyrazol-4-yl)amino]-1,3-oxazole-4-carboxylate
CID 113377129
ethyl 2-(4-chloro-3-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377178
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-oxazole-4-carboxylate
CID 114008821

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate (CID 140734913) is ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate is [C-]#[N+]c1ccc(N2CCc3c(ncnc3Nc3nc(C(=O)OCC)co3)C2)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate?
The InChIKey is ZNOJQAJKPACFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c1-3-32-19(31)17-10-33-20(28-17)29-18-13-6-7-30(9-16(13)26-11-27-18)12-4-5-15(25-2)14(8-12)21(22,23)24/h4-5,8,10-11H,3,6-7,9H2,1H3,(H,26,27,28,29).
What are the key properties of ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate?
ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate has a molecular weight of 458.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 140734913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).