tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate

C20H26N4O5 — CID 167871842

IUPACtert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc2c1=O
InChIInChI=1S/C20H26N4O5/c1-5-24-17(26)14-7-6-12(10-15(14)22-18(24)27)16(25)21-13-8-9-23(11-13)19(28)29-20(2,3)4/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,21,25)(H,22,27)
InChIKeyTZLRHHSCUNNQED-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.45
Rot. Bonds3

About tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 167871842) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID167871842
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nametert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc2c1=O
InChIInChI=1S/C20H26N4O5/c1-5-24-17(26)14-7-6-12(10-15(14)22-18(24)27)16(25)21-13-8-9-23(11-13)19(28)29-20(2,3)4/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,21,25)(H,22,27)
InChIKeyTZLRHHSCUNNQED-UHFFFAOYSA-N
XLogP1.45
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 166367509
tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 166341629
3-ethyl-2,4-dioxo-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1H-quinazoline-7-carboxamide
CID 166216984
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 166203024
3-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 136580955
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
3-ethyl-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55958523
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166
tert-butyl 2-[(2,4-dioxo-3-propyl-1H-quinazoline-7-carbonyl)amino]-7a-hydroxy-3a,4,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
CID 138106880
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpropyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 52513606
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate (CID 167871842) is tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate is CCn1c(=O)[nH]c2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc2c1=O.
What is the InChIKey of tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is TZLRHHSCUNNQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-5-24-17(26)14-7-6-12(10-15(14)22-18(24)27)16(25)21-13-8-9-23(11-13)19(28)29-20(2,3)4/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,21,25)(H,22,27).
What are the key properties of tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167871842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).