8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine

C27H30FN5O — CID 10072913

IUPAC8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cccc(OCCCN(C)C)c2n1
InChIInChI=1S/C27H30FN5O/c1-19-18-20(28)14-15-23(19)29-27-30-25-22(12-8-13-24(25)34-17-9-16-32(2)3)26(31-27)33(4)21-10-6-5-7-11-21/h5-8,10-15,18H,9,16-17H2,1-4H3,(H,29,30,31)
InChIKeyHKOIWOMVAXACGS-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.92
Rot. Bonds9

About 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine

8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine (PubChem CID 10072913) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Name8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
PubChem CID10072913
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cccc(OCCCN(C)C)c2n1
InChIInChI=1S/C27H30FN5O/c1-19-18-20(28)14-15-23(19)29-27-30-25-22(12-8-13-24(25)34-17-9-16-32(2)3)26(31-27)33(4)21-10-6-5-7-11-21/h5-8,10-15,18H,9,16-17H2,1-4H3,(H,29,30,31)
InChIKeyHKOIWOMVAXACGS-UHFFFAOYSA-N
XLogP5.92
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine?
The IUPAC name of 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine (CID 10072913) is 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine is Cc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cccc(OCCCN(C)C)c2n1.
What is the InChIKey of 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine?
The InChIKey is HKOIWOMVAXACGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-19-18-20(28)14-15-23(19)29-27-30-25-22(12-8-13-24(25)34-17-9-16-32(2)3)26(31-27)33(4)21-10-6-5-7-11-21/h5-8,10-15,18H,9,16-17H2,1-4H3,(H,29,30,31).
What are the key properties of 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine?
8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine has a molecular weight of 459.57 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 10072913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).