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

C21H34N4O3 — CID 135916469

IUPACtert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1
InChIInChI=1S/C21H34N4O3/c1-20(2,3)18-22-16-9-11-24(13-15(16)17(26)23-18)12-14-8-7-10-25(14)19(27)28-21(4,5)6/h14H,7-13H2,1-6H3,(H,22,23,26)
InChIKeyQPVNSLQFDYTRCU-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.83
Rot. Bonds2

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

tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135916469) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID135916469
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nametert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1
InChIInChI=1S/C21H34N4O3/c1-20(2,3)18-22-16-9-11-24(13-15(16)17(26)23-18)12-14-8-7-10-25(14)19(27)28-21(4,5)6/h14H,7-13H2,1-6H3,(H,22,23,26)
InChIKeyQPVNSLQFDYTRCU-UHFFFAOYSA-N
XLogP2.83
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
CID 135916470
Tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
CID 135920232
tert-butyl pyrrolidine-1-carboxylate;5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 144309299
tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate
CID 169027561
tert-butyl N-[1-(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 135916447
tert-butyl N-[1-(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 135916448
tert-butyl N-[1-(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 135916449
tert-butyl N-[1-[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propan-2-yl]carbamate
CID 135916452
tert-butyl N-[1-(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 135916456
Tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916466
Tert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916467
Tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 135916469) is tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1.
What is the InChIKey of tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QPVNSLQFDYTRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-20(2,3)18-22-16-9-11-24(13-15(16)17(26)23-18)12-14-8-7-10-25(14)19(27)28-21(4,5)6/h14H,7-13H2,1-6H3,(H,22,23,26).
What are the key properties of tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135916469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).