N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine

C18H20N6O3 — CID 70100543

IUPACN-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
SMILESCN1CCN(c2cc3ncnc(N(C)c4ccco4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20N6O3/c1-21-5-7-23(8-6-21)15-11-14-13(10-16(15)24(25)26)18(20-12-19-14)22(2)17-4-3-9-27-17/h3-4,9-12H,5-8H2,1-2H3
InChIKeyJVZUZZHJQWYECJ-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.65
Rot. Bonds4

About N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine

N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine (PubChem CID 70100543) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
PubChem CID70100543
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC NameN-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
SMILESCN1CCN(c2cc3ncnc(N(C)c4ccco4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20N6O3/c1-21-5-7-23(8-6-21)15-11-14-13(10-16(15)24(25)26)18(20-12-19-14)22(2)17-4-3-9-27-17/h3-4,9-12H,5-8H2,1-2H3
InChIKeyJVZUZZHJQWYECJ-UHFFFAOYSA-N
XLogP2.65
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
The IUPAC name of N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine (CID 70100543) is N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine is CN1CCN(c2cc3ncnc(N(C)c4ccco4)c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
The InChIKey is JVZUZZHJQWYECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-21-5-7-23(8-6-21)15-11-14-13(10-16(15)24(25)26)18(20-12-19-14)22(2)17-4-3-9-27-17/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine has a molecular weight of 368.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-yl)-N-methyl-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 70100543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).