tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate

C22H26N6O3 — CID 171795691

IUPACtert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(Nc3nc4ccccc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C22H26N6O3/c1-22(2,3)31-21(30)28-12-10-27(11-13-28)15-8-9-23-18(14-15)25-20-24-17-7-5-4-6-16(17)19(29)26-20/h4-9,14H,10-13H2,1-3H3,(H2,23,24,25,26,29)
InChIKeyZUQDCSCAAIPEOO-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 171795691) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID171795691
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Nametert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(Nc3nc4ccccc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C22H26N6O3/c1-22(2,3)31-21(30)28-12-10-27(11-13-28)15-8-9-23-18(14-15)25-20-24-17-7-5-4-6-16(17)19(29)26-20/h4-9,14H,10-13H2,1-3H3,(H2,23,24,25,26,29)
InChIKeyZUQDCSCAAIPEOO-UHFFFAOYSA-N
XLogP3.12
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide
CID 137045865
2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]-3H-quinazolin-4-one
CID 137271068
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxylate
CID 137216345
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
CID 167265712
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
CID 137291097
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate (CID 171795691) is tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc(Nc3nc4ccccc4c(=O)[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZUQDCSCAAIPEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-22(2,3)31-21(30)28-12-10-27(11-13-28)15-8-9-23-18(14-15)25-20-24-17-7-5-4-6-16(17)19(29)26-20/h4-9,14H,10-13H2,1-3H3,(H2,23,24,25,26,29).
What are the key properties of tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 171795691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).