tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C13H16F3N3O2 — CID 69223721

IUPACtert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)ncc2C1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-4-9-8(7-19)6-17-10(18-9)13(14,15)16/h6H,4-5,7H2,1-3H3
InChIKeyQARICVFAFMKDCF-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.79
Rot. Bonds

About tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 69223721) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID69223721
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nametert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)ncc2C1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-4-9-8(7-19)6-17-10(18-9)13(14,15)16/h6H,4-5,7H2,1-3H3
InChIKeyQARICVFAFMKDCF-UHFFFAOYSA-N
XLogP2.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 12450593
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CID 29184118
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CID 49758029
CID 49758029
CID 71711013
CID 71711013
CID 75487617
CID 75487617
CID 124253309
CID 124253309
CID 110241198
CID 110241198
CID 45480281
CID 45480281
CID 72214685
CID 72214685
CID 125452840
CID 125452840
CID 165997514
CID 165997514
CID 45106172
CID 45106172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 69223721) is tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)ncc2C1.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is QARICVFAFMKDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-4-9-8(7-19)6-17-10(18-9)13(14,15)16/h6H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 69223721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).