N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine

C21H20ClFN4O3 — CID 126690002

IUPACN-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
SMILESCC1CCCC1COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H20ClFN4O3/c1-12-3-2-4-13(12)10-30-20-9-18-15(8-19(20)27(28)29)21(25-11-24-18)26-14-5-6-17(23)16(22)7-14/h5-9,11-13H,2-4,10H2,1H3,(H,24,25,26)
InChIKeyGHOFJBWVYGEDGW-UHFFFAOYSA-N
MW430.87 g/mol
LogP5.89
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine (PubChem CID 126690002) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
PubChem CID126690002
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
SMILESCC1CCCC1COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H20ClFN4O3/c1-12-3-2-4-13(12)10-30-20-9-18-15(8-19(20)27(28)29)21(25-11-24-18)26-14-5-6-17(23)16(22)7-14/h5-9,11-13H,2-4,10H2,1H3,(H,24,25,26)
InChIKeyGHOFJBWVYGEDGW-UHFFFAOYSA-N
XLogP5.89
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine (CID 126690002) is N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine is CC1CCCC1COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine?
The InChIKey is GHOFJBWVYGEDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-12-3-2-4-13(12)10-30-20-9-18-15(8-19(20)27(28)29)21(25-11-24-18)26-14-5-6-17(23)16(22)7-14/h5-9,11-13H,2-4,10H2,1H3,(H,24,25,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine has a molecular weight of 430.87 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 126690002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).