ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate

C22H26ClN5O3 — CID 43902807

IUPACethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)C3)CC1
InChIInChI=1S/C22H26ClN5O3/c1-3-31-22(30)28-10-8-27(9-11-28)21-25-17-12-14(2)13-18(29)19(17)20(26-21)24-16-6-4-15(23)5-7-16/h4-7,14H,3,8-13H2,1-2H3,(H,24,25,26)
InChIKeyJMDMIKJCVUAPEA-UHFFFAOYSA-N
MW443.94 g/mol
LogP3.92
Rot. Bonds4

About ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 43902807) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
PubChem CID43902807
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Nameethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)C3)CC1
InChIInChI=1S/C22H26ClN5O3/c1-3-31-22(30)28-10-8-27(9-11-28)21-25-17-12-14(2)13-18(29)19(17)20(26-21)24-16-6-4-15(23)5-7-16/h4-7,14H,3,8-13H2,1-2H3,(H,24,25,26)
InChIKeyJMDMIKJCVUAPEA-UHFFFAOYSA-N
XLogP3.92
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
CID 30316107
ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
CID 41353068
(7R)-4-anilino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 29160215
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
2-(4-chloroanilino)-4-(3,5-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903047
4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903235
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
2-[4-(furan-2-carbonyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43902865
ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate
CID 71691224
(7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4,7-dimethyl-7,8-dihydro-6H-quinazolin-5-one
CID 40696747
ethyl 4-[(7S)-4-methyl-5-oxo-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
CID 41063175
4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate (CID 43902807) is ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)C3)CC1.
What is the InChIKey of ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is JMDMIKJCVUAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-3-31-22(30)28-10-8-27(9-11-28)21-25-17-12-14(2)13-18(29)19(17)20(26-21)24-16-6-4-15(23)5-7-16/h4-7,14H,3,8-13H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 443.94 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chloroanilino)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 43902807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).