4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine

C27H18ClN7O4 — CID 160826958

IUPAC4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2c(Cl)ncnc2c1.O=[N+]([O-])c1ccc2c(NCc3cccc4ccccc34)ncnc2c1
InChIInChI=1S/C19H14N4O2.C8H4ClN3O2/c24-23(25)15-8-9-17-18(10-15)21-12-22-19(17)20-11-14-6-3-5-13-4-1-2-7-16(13)14;9-8-6-2-1-5(12(13)14)3-7(6)10-4-11-8/h1-10,12H,11H2,(H,20,21,22);1-4H
InChIKeySGHNCUYNJPINLN-UHFFFAOYSA-N
MW539.94 g/mol
LogP6.49
Rot. Bonds5

About 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine

4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine (PubChem CID 160826958) has the molecular formula C27H18ClN7O4 and a molecular weight of 539.94 g/mol. Its IUPAC name is 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine.

Molecular Properties

Compound Name4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine
PubChem CID160826958
Molecular FormulaC27H18ClN7O4
Molecular Weight539.94 g/mol
Exact Mass539.11
IUPAC Name4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2c(Cl)ncnc2c1.O=[N+]([O-])c1ccc2c(NCc3cccc4ccccc34)ncnc2c1
InChIInChI=1S/C19H14N4O2.C8H4ClN3O2/c24-23(25)15-8-9-17-18(10-15)21-12-22-19(17)20-11-14-6-3-5-13-4-1-2-7-16(13)14;9-8-6-2-1-5(12(13)14)3-7(6)10-4-11-8/h1-10,12H,11H2,(H,20,21,22);1-4H
InChIKeySGHNCUYNJPINLN-UHFFFAOYSA-N
XLogP6.49
TPSA149.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.94
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 114156694
4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
CID 22921781
7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 5328200
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
2-[(acridin-9-ylamino)methyl]-4-nitrophenol
CID 45103228
7-chloro-N-[(2,4-dichlorophenyl)methyl]quinazolin-4-amine
CID 1490538
2,4-dichloro-7-nitroquinazoline
CID 12703362

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine?
The IUPAC name of 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine (CID 160826958) is 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine.
What is the SMILES notation for 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine?
The canonical SMILES for 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine is O=[N+]([O-])c1ccc2c(Cl)ncnc2c1.O=[N+]([O-])c1ccc2c(NCc3cccc4ccccc34)ncnc2c1.
What is the InChIKey of 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine?
The InChIKey is SGHNCUYNJPINLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2.C8H4ClN3O2/c24-23(25)15-8-9-17-18(10-15)21-12-22-19(17)20-11-14-6-3-5-13-4-1-2-7-16(13)14;9-8-6-2-1-5(12(13)14)3-7(6)10-4-11-8/h1-10,12H,11H2,(H,20,21,22);1-4H.
What are the key properties of 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine?
4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine has a molecular weight of 539.94 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine is sourced from PubChem (CID 160826958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).