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

C19H21ClN6O3 — CID 140867988

IUPACtert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate
SMILES[C-]#[N+]c1cc2c(N3CCN(C(=O)OC(C)(C)C)C(C(N)=O)C3)ncnc2cc1Cl
InChIInChI=1S/C19H21ClN6O3/c1-19(2,3)29-18(28)26-6-5-25(9-15(26)16(21)27)17-11-7-14(22-4)12(20)8-13(11)23-10-24-17/h7-8,10,15H,5-6,9H2,1-3H3,(H2,21,27)
InChIKeyRSJPCKHHBQLSDL-UHFFFAOYSA-N
MW416.87 g/mol
LogP2.74
Rot. Bonds2

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

tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 140867988) 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-isocyanoquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID140867988
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Nametert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate
SMILES[C-]#[N+]c1cc2c(N3CCN(C(=O)OC(C)(C)C)C(C(N)=O)C3)ncnc2cc1Cl
InChIInChI=1S/C19H21ClN6O3/c1-19(2,3)29-18(28)26-6-5-25(9-15(26)16(21)27)17-11-7-14(22-4)12(20)8-13(11)23-10-24-17/h7-8,10,15H,5-6,9H2,1-3H3,(H2,21,27)
InChIKeyRSJPCKHHBQLSDL-UHFFFAOYSA-N
XLogP2.74
TPSA106.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-amino-3-(4-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 11246455
tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate
CID 134827795
ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate
CID 45485488
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-(methylamino)quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52940747
(R)-N-(4-(4-(2-amino-3-(4-chlorophenyl)propanoyl)piperazin-1-yl)quinazolin-6-yl)acetamide
CID 52940786
(R)-2-amino-1-(4-(6-aminoquinazolin-4-yl)piperazin-1-yl)-3-(4-chlorophenyl)propan-1-one
CID 52943849
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52947459
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-(dimethylamino)quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52949258
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide
CID 127043731
tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134827837
N-[4-(4-Benzylthiocarbamoyl-piperazin-1-yl)-7-chloro-quinazolin-6-yl]-acetamide
CID 44332377
2-[4-[(7-chloroquinazolin-4-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 17512321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate (CID 140867988) is tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate is [C-]#[N+]c1cc2c(N3CCN(C(=O)OC(C)(C)C)C(C(N)=O)C3)ncnc2cc1Cl.
What is the InChIKey of tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is RSJPCKHHBQLSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-19(2,3)29-18(28)26-6-5-25(9-15(26)16(21)27)17-11-7-14(22-4)12(20)8-13(11)23-10-24-17/h7-8,10,15H,5-6,9H2,1-3H3,(H2,21,27).
What are the key properties of tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 416.87 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 140867988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).