tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate

C24H25Cl2N5O3 — CID 118010462

IUPACtert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C(N)=O
InChIInChI=1S/C24H25Cl2N5O3/c1-24(2,3)34-23(33)31-9-8-30(12-20(31)21(27)32)22-17-10-16(14-4-6-15(25)7-5-14)18(26)11-19(17)28-13-29-22/h4-7,10-11,13,20H,8-9,12H2,1-3H3,(H2,27,32)
InChIKeyLFNRLCAVOFAITO-UHFFFAOYSA-N
MW502.40 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010462) has the molecular formula C24H25Cl2N5O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010462
Molecular FormulaC24H25Cl2N5O3
Molecular Weight502.40 g/mol
Exact Mass501.13
IUPAC Nametert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C(N)=O
InChIInChI=1S/C24H25Cl2N5O3/c1-24(2,3)34-23(33)31-9-8-30(12-20(31)21(27)32)22-17-10-16(14-4-6-15(25)7-5-14)18(26)11-19(17)28-13-29-22/h4-7,10-11,13,20H,8-9,12H2,1-3H3,(H2,27,32)
InChIKeyLFNRLCAVOFAITO-UHFFFAOYSA-N
XLogP4.51
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane
CID 144829282
4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 146471910
2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide
CID 118010641
(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 157377652
4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-2-carboxylic acid
CID 123476126
2-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]ethanol
CID 157402306
lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride
CID 167594261
2-tert-butyl-4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010508
4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-2-carbonitrile
CID 118019018
tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 163747388
7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline
CID 118010329
N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
CID 146551270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118010462) is tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C(N)=O.
What is the InChIKey of tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is LFNRLCAVOFAITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3/c1-24(2,3)34-23(33)31-9-8-30(12-20(31)21(27)32)22-17-10-16(14-4-6-15(25)7-5-14)18(26)11-19(17)28-13-29-22/h4-7,10-11,13,20H,8-9,12H2,1-3H3,(H2,27,32).
What are the key properties of tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 502.40 g/mol, XLogP of 4.51, 3 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-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).