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

C21H24ClN5O3 — CID 30316107

IUPACethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CCC3)CC1
InChIInChI=1S/C21H24ClN5O3/c1-2-30-21(29)27-12-10-26(11-13-27)20-24-16-4-3-5-17(28)18(16)19(25-20)23-15-8-6-14(22)7-9-15/h6-9H,2-5,10-13H2,1H3,(H,23,24,25)
InChIKeyWNXAOUOLVFRSBC-UHFFFAOYSA-N
MW429.91 g/mol
LogP3.67
Rot. Bonds4

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

ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 30316107) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
PubChem CID30316107
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Nameethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CCC3)CC1
InChIInChI=1S/C21H24ClN5O3/c1-2-30-21(29)27-12-10-26(11-13-27)20-24-16-4-3-5-17(28)18(16)19(25-20)23-15-8-6-14(22)7-9-15/h6-9H,2-5,10-13H2,1H3,(H,23,24,25)
InChIKeyWNXAOUOLVFRSBC-UHFFFAOYSA-N
XLogP3.67
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate (CID 30316107) is ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CCC3)CC1.
What is the InChIKey of ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is WNXAOUOLVFRSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-2-30-21(29)27-12-10-26(11-13-27)20-24-16-4-3-5-17(28)18(16)19(25-20)23-15-8-6-14(22)7-9-15/h6-9H,2-5,10-13H2,1H3,(H,23,24,25).
What are the key properties of ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 429.91 g/mol, XLogP of 3.67, 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)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 30316107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).