2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline

C24H27N5O5 — CID 76900716

IUPAC2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline
SMILESCOc1ccc(N2CCN(c3nc(C4CC4)nc4cc(OC)c(OC)cc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27N5O5/c1-32-16-6-7-19(20(12-16)29(30)31)27-8-10-28(11-9-27)24-17-13-21(33-2)22(34-3)14-18(17)25-23(26-24)15-4-5-15/h6-7,12-15H,4-5,8-11H2,1-3H3
InChIKeyDEBSLCPUWLPWJL-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.77
Rot. Bonds7

About 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline

2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline (PubChem CID 76900716) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline.

Molecular Properties

Compound Name2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline
PubChem CID76900716
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline
SMILESCOc1ccc(N2CCN(c3nc(C4CC4)nc4cc(OC)c(OC)cc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27N5O5/c1-32-16-6-7-19(20(12-16)29(30)31)27-8-10-28(11-9-27)24-17-13-21(33-2)22(34-3)14-18(17)25-23(26-24)15-4-5-15/h6-7,12-15H,4-5,8-11H2,1-3H3
InChIKeyDEBSLCPUWLPWJL-UHFFFAOYSA-N
XLogP3.77
TPSA103.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline?
The IUPAC name of 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline (CID 76900716) is 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline.
What is the SMILES notation for 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline?
The canonical SMILES for 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline is COc1ccc(N2CCN(c3nc(C4CC4)nc4cc(OC)c(OC)cc34)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline?
The InChIKey is DEBSLCPUWLPWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-32-16-6-7-19(20(12-16)29(30)31)27-8-10-28(11-9-27)24-17-13-21(33-2)22(34-3)14-18(17)25-23(26-24)15-4-5-15/h6-7,12-15H,4-5,8-11H2,1-3H3.
What are the key properties of 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline?
2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline has a molecular weight of 465.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]quinazoline is sourced from PubChem (CID 76900716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).