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

C17H26N4O2 — CID 91368928

IUPACtert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(CC3CCCN3)ncc2C1
InChIInChI=1S/C17H26N4O2/c1-17(2,3)23-16(22)21-8-6-14-12(11-21)10-19-15(20-14)9-13-5-4-7-18-13/h10,13,18H,4-9,11H2,1-3H3
InChIKeyZNNVXTQFJWOPTQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.06
Rot. Bonds2

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

tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 91368928) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID91368928
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(CC3CCCN3)ncc2C1
InChIInChI=1S/C17H26N4O2/c1-17(2,3)23-16(22)21-8-6-14-12(11-21)10-19-15(20-14)9-13-5-4-7-18-13/h10,13,18H,4-9,11H2,1-3H3
InChIKeyZNNVXTQFJWOPTQ-UHFFFAOYSA-N
XLogP2.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl 2-[[2-methoxyethyl(methyl)amino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 20825942
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
(2S)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 146223765
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
tert-butyl 2-(6-bromo-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 175639913
tert-butyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168503572
tert-butyl 2-(4-carbamoylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174370
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate
CID 174481911
tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168692904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 91368928) is tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(CC3CCCN3)ncc2C1.
What is the InChIKey of tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZNNVXTQFJWOPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-17(2,3)23-16(22)21-8-6-14-12(11-21)10-19-15(20-14)9-13-5-4-7-18-13/h10,13,18H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 91368928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).