4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline

C23H24ClN5O4 — CID 76902614

IUPAC4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline
SMILESCOc1cc2nc(C3CC3)nc(N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)c2cc1OC
InChIInChI=1S/C23H24ClN5O4/c1-32-20-12-16-18(13-21(20)33-2)25-22(14-3-4-14)26-23(16)28-9-7-27(8-10-28)19-6-5-15(29(30)31)11-17(19)24/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyJGPZWZBSUPPTRX-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.41
Rot. Bonds6

About 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline

4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline (PubChem CID 76902614) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline.

Molecular Properties

Compound Name4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline
PubChem CID76902614
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline
SMILESCOc1cc2nc(C3CC3)nc(N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)c2cc1OC
InChIInChI=1S/C23H24ClN5O4/c1-32-20-12-16-18(13-21(20)33-2)25-22(14-3-4-14)26-23(16)28-9-7-27(8-10-28)19-6-5-15(29(30)31)11-17(19)24/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyJGPZWZBSUPPTRX-UHFFFAOYSA-N
XLogP4.41
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline
CID 76900716
6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline
CID 90248841
2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile
CID 76901094
[3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine
CID 76902422
2-cyclohexyl-6,7-dimethoxy-4-piperidin-1-ylquinazoline
CID 134111359
2-cyclopropyl-6-fluoro-7-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
CID 90237473
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane
CID 144986111
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline
CID 90237774
6-bromo-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methylquinazoline
CID 90236943
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyclopentyl-6,7-dimethoxyquinazoline
CID 171989287

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline?
The IUPAC name of 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline (CID 76902614) is 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline.
What is the SMILES notation for 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline?
The canonical SMILES for 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline is COc1cc2nc(C3CC3)nc(N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)c2cc1OC.
What is the InChIKey of 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline?
The InChIKey is JGPZWZBSUPPTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-32-20-12-16-18(13-21(20)33-2)25-22(14-3-4-14)26-23(16)28-9-7-27(8-10-28)19-6-5-15(29(30)31)11-17(19)24/h5-6,11-14H,3-4,7-10H2,1-2H3.
What are the key properties of 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline?
4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline has a molecular weight of 469.93 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline is sourced from PubChem (CID 76902614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).