tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate

C22H25ClN6O3 — CID 172817804

IUPACtert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-n3cc(Cl)ccc3=O)c3cc(N)ccc3n2)CC1
InChIInChI=1S/C22H25ClN6O3/c1-22(2,3)32-21(31)28-10-8-27(9-11-28)20-25-17-6-5-15(24)12-16(17)19(26-20)29-13-14(23)4-7-18(29)30/h4-7,12-13H,8-11,24H2,1-3H3
InChIKeyTUQREKCCAOIWMV-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 172817804) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate
PubChem CID172817804
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC Nametert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-n3cc(Cl)ccc3=O)c3cc(N)ccc3n2)CC1
InChIInChI=1S/C22H25ClN6O3/c1-22(2,3)32-21(31)28-10-8-27(9-11-28)20-25-17-6-5-15(24)12-16(17)19(26-20)29-13-14(23)4-7-18(29)30/h4-7,12-13H,8-11,24H2,1-3H3
InChIKeyTUQREKCCAOIWMV-UHFFFAOYSA-N
XLogP3.07
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 166485355

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate (CID 172817804) is tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-n3cc(Cl)ccc3=O)c3cc(N)ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is TUQREKCCAOIWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-22(2,3)32-21(31)28-10-8-27(9-11-28)20-25-17-6-5-15(24)12-16(17)19(26-20)29-13-14(23)4-7-18(29)30/h4-7,12-13H,8-11,24H2,1-3H3.
What are the key properties of tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 456.93 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-amino-4-(5-chloro-2-oxo-1-pyridinyl)quinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172817804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).