4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine

C18H16ClFN4O — CID 22716461

IUPAC4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine
SMILESCOc1nc(Nc2ccc(F)c(Cl)c2)c2cc(N)c(C3CC3)cc2n1
InChIInChI=1S/C18H16ClFN4O/c1-25-18-23-16-8-11(9-2-3-9)15(21)7-12(16)17(24-18)22-10-4-5-14(20)13(19)6-10/h4-9H,2-3,21H2,1H3,(H,22,23,24)
InChIKeyGALMSRIHFILLBM-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.63
Rot. Bonds4

About 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine (PubChem CID 22716461) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine
PubChem CID22716461
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine
SMILESCOc1nc(Nc2ccc(F)c(Cl)c2)c2cc(N)c(C3CC3)cc2n1
InChIInChI=1S/C18H16ClFN4O/c1-25-18-23-16-8-11(9-2-3-9)15(21)7-12(16)17(24-18)22-10-4-5-14(20)13(19)6-10/h4-9H,2-3,21H2,1H3,(H,22,23,24)
InChIKeyGALMSRIHFILLBM-UHFFFAOYSA-N
XLogP4.63
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine (CID 22716461) is 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine is COc1nc(Nc2ccc(F)c(Cl)c2)c2cc(N)c(C3CC3)cc2n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine?
The InChIKey is GALMSRIHFILLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-25-18-23-16-8-11(9-2-3-9)15(21)7-12(16)17(24-18)22-10-4-5-14(20)13(19)6-10/h4-9H,2-3,21H2,1H3,(H,22,23,24).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine has a molecular weight of 358.80 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-7-cyclopropyl-2-methoxyquinazoline-4,6-diamine is sourced from PubChem (CID 22716461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).