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

C18H25F3N4O3 — CID 135916470

IUPACtert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C18H25F3N4O3/c1-17(2,3)28-16(27)25-7-4-5-11(25)9-24-8-6-13-12(10-24)14(26)23-15(22-13)18(19,20)21/h11H,4-10H2,1-3H3,(H,22,23,26)
InChIKeyQHGUAXKVWAZPIO-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.55
Rot. Bonds2

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

tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 135916470) 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)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID135916470
Molecular FormulaC18H25F3N4O3
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Nametert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C18H25F3N4O3/c1-17(2,3)28-16(27)25-7-4-5-11(25)9-24-8-6-13-12(10-24)14(26)23-15(22-13)18(19,20)21/h11H,4-10H2,1-3H3,(H,22,23,26)
InChIKeyQHGUAXKVWAZPIO-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate (CID 135916470) is tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1.
What is the InChIKey of tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QHGUAXKVWAZPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O3/c1-17(2,3)28-16(27)25-7-4-5-11(25)9-24-8-6-13-12(10-24)14(26)23-15(22-13)18(19,20)21/h11H,4-10H2,1-3H3,(H,22,23,26).
What are the key properties of tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-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)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135916470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).