tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H31F3N4O3 — CID 163222814

IUPACtert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1c(C)nc(OCCC(F)(F)F)nc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H31F3N4O3/c1-6-16-13(2)25-18(30-10-9-21(22,23)24)26-17(16)27-11-14-7-8-15(12-27)28(14)19(29)31-20(3,4)5/h14-15H,6-12H2,1-5H3
InChIKeyNXQULDIVQQMXIR-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163222814) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID163222814
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Nametert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1c(C)nc(OCCC(F)(F)F)nc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H31F3N4O3/c1-6-16-13(2)25-18(30-10-9-21(22,23)24)26-17(16)27-11-14-7-8-15(12-27)28(14)19(29)31-20(3,4)5/h14-15H,6-12H2,1-5H3
InChIKeyNXQULDIVQQMXIR-UHFFFAOYSA-N
XLogP4.27
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

t-butyl 2-methyl-4-(trifluoromethyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-carboxylate
CID 66969237
tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969241
tert-butyl 2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969443
tert-butyl 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969533
tert-butyl 2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969657
tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969688
tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969866
tert-butyl 2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969895
tert-butyl 2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66970065
tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66970068
tert-butyl 2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66970076
tert-butyl 4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163222814) is tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1c(C)nc(OCCC(F)(F)F)nc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NXQULDIVQQMXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O3/c1-6-16-13(2)25-18(30-10-9-21(22,23)24)26-17(16)27-11-14-7-8-15(12-27)28(14)19(29)31-20(3,4)5/h14-15H,6-12H2,1-5H3.
What are the key properties of tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 444.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-ethyl-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163222814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).