tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate

C19H21ClN6O3 — CID 118010228

IUPACtert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O
InChIInChI=1S/C19H21ClN6O3/c1-19(2,3)29-18(28)26-5-4-25(9-15(26)16(22)27)17-12-6-11(8-21)13(20)7-14(12)23-10-24-17/h6-7,10,15H,4-5,9H2,1-3H3,(H2,22,27)
InChIKeyLOWKEHJWNVOESW-UHFFFAOYSA-N
MW416.87 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 118010228) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID118010228
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Nametert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O
InChIInChI=1S/C19H21ClN6O3/c1-19(2,3)29-18(28)26-5-4-25(9-15(26)16(22)27)17-12-6-11(8-21)13(20)7-14(12)23-10-24-17/h6-7,10,15H,4-5,9H2,1-3H3,(H2,22,27)
InChIKeyLOWKEHJWNVOESW-UHFFFAOYSA-N
XLogP2.07
TPSA125.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-methylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52948681
2-[4-[(7-chloroquinazolin-4-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 17512321
Tert-butyl 4-{trans-4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl} piperazine-1-carboxylate
CID 130276449
4-[7-Chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010492
tert-Butyl 4-(7-chloro-6-(trifluoromethyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118019185
Tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118019202
Tert-butyl 4-(7-chloro-8-fluoro-6-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 118328481
4-(7-Chloro-6-(trifluoromethyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 131743523
Tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 139540125
Tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane
CID 166145658
Tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166535309
Tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166535774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate (CID 118010228) is tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O.
What is the InChIKey of tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is LOWKEHJWNVOESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-19(2,3)29-18(28)26-5-4-25(9-15(26)16(22)27)17-12-6-11(8-21)13(20)7-14(12)23-10-24-17/h6-7,10,15H,4-5,9H2,1-3H3,(H2,22,27).
What are the key properties of tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 416.87 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 118010228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).