methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate

C22H21ClN4O3 — CID 25130415

IUPACmethyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(N3CCN(C(C)=O)CC3)nc(-c3ccccc3Cl)nc2c1
InChIInChI=1S/C22H21ClN4O3/c1-14(28)26-9-11-27(12-10-26)21-17-8-7-15(22(29)30-2)13-19(17)24-20(25-21)16-5-3-4-6-18(16)23/h3-8,13H,9-12H2,1-2H3
InChIKeyVBTKVZBHHLIKPK-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.41
Rot. Bonds3

About methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate

methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate (PubChem CID 25130415) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate
PubChem CID25130415
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Namemethyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(N3CCN(C(C)=O)CC3)nc(-c3ccccc3Cl)nc2c1
InChIInChI=1S/C22H21ClN4O3/c1-14(28)26-9-11-27(12-10-26)21-17-8-7-15(22(29)30-2)13-19(17)24-20(25-21)16-5-3-4-6-18(16)23/h3-8,13H,9-12H2,1-2H3
InChIKeyVBTKVZBHHLIKPK-UHFFFAOYSA-N
XLogP3.41
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-chloropyrimido(4,5-c)quinoline-8-carboxylate
CID 50942242
Ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate
CID 90655961
Methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate
CID 127040152
4-(4-Chloro-phenylamino)-2-morpholin-4-yl-quinazoline-7-carboxylic acid methyl ester
CID 44329001
Methyl 3-[(3-amino-3-oxopropyl)amino]-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 57664179
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoate
CID 118916023
Methyl 4-chloroquinazoline-7-carboxylate
CID 17750389
Ethyl 4-[[(2,4-diamino-5-chloroquinazolin-6-yl)amino]methyl]benzoate
CID 13833737
Methyl 5-[(3-chloro-4-fluorophenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylate
CID 57664043
Methyl 4-chloro-2-(chloromethyl)quinazoline-7-carboxylate
CID 165918366
Ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 1180377
4-(4-Chloro-phenylamino)-2-morpholin-4-yl-quinazoline-7-carboxylic acid
CID 44329015

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate?
The IUPAC name of methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate (CID 25130415) is methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate is COC(=O)c1ccc2c(N3CCN(C(C)=O)CC3)nc(-c3ccccc3Cl)nc2c1.
What is the InChIKey of methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate?
The InChIKey is VBTKVZBHHLIKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14(28)26-9-11-27(12-10-26)21-17-8-7-15(22(29)30-2)13-19(17)24-20(25-21)16-5-3-4-6-18(16)23/h3-8,13H,9-12H2,1-2H3.
What are the key properties of methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate?
methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate has a molecular weight of 424.89 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate is sourced from PubChem (CID 25130415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).