tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate

C18H25F3N4O3 — CID 135920232

IUPACtert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C18H25F3N4O3/c1-17(2,3)28-16(27)25-7-4-5-11(25)9-24-8-6-12-13(10-24)22-15(18(19,20)21)23-14(12)26/h11H,4-10H2,1-3H3,(H,22,23,26)
InChIKeyUPZCVCMRFJDZRC-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 135920232) has the molecular formula C18H25F3N4O3 and a molecular weight of 402.42 g/mol. Its IUPAC name is tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID135920232
Molecular FormulaC18H25F3N4O3
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Nametert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C18H25F3N4O3/c1-17(2,3)28-16(27)25-7-4-5-11(25)9-24-8-6-12-13(10-24)22-15(18(19,20)21)23-14(12)26/h11H,4-10H2,1-3H3,(H,22,23,26)
InChIKeyUPZCVCMRFJDZRC-UHFFFAOYSA-N
XLogP2.55
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

7-ethyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866026
tert-butyl 2-[(2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 24928079
tert-butyl 2-[(2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 24928069
tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate
CID 138594836
tert-butyl 2-[(2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 24928070
7-[(3,5-dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865224
tert-butyl (2R)-2-[[3-(aminomethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 66940498
2-tert-butyl-7-(2-methylpropyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866145
tert-butyl (2R)-2-[[(3R)-3-acetamidopiperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 124734232
tert-butyl (2R)-2-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168701467
tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 168669168
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate (CID 135920232) is tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UPZCVCMRFJDZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O3/c1-17(2,3)28-16(27)25-7-4-5-11(25)9-24-8-6-12-13(10-24)22-15(18(19,20)21)23-14(12)26/h11H,4-10H2,1-3H3,(H,22,23,26).
What are the key properties of tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 402.42 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135920232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).