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

C27H31N5O — CID 10003444

IUPAC8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
SMILESCc1ccccc1Nc1nc(N(C)c2ccccc2)c2cccc(OCCCN(C)C)c2n1
InChIInChI=1S/C27H31N5O/c1-20-12-8-9-16-23(20)28-27-29-25-22(15-10-17-24(25)33-19-11-18-31(2)3)26(30-27)32(4)21-13-6-5-7-14-21/h5-10,12-17H,11,18-19H2,1-4H3,(H,28,29,30)
InChIKeyFRHSYTCOOHFFOX-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.78
Rot. Bonds9

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

8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine (PubChem CID 10003444) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Name8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
PubChem CID10003444
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
SMILESCc1ccccc1Nc1nc(N(C)c2ccccc2)c2cccc(OCCCN(C)C)c2n1
InChIInChI=1S/C27H31N5O/c1-20-12-8-9-16-23(20)28-27-29-25-22(15-10-17-24(25)33-19-11-18-31(2)3)26(30-27)32(4)21-13-6-5-7-14-21/h5-10,12-17H,11,18-19H2,1-4H3,(H,28,29,30)
InChIKeyFRHSYTCOOHFFOX-UHFFFAOYSA-N
XLogP5.78
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.78
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]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine?
The IUPAC name of 8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine (CID 10003444) is 8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for 8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for 8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine is Cc1ccccc1Nc1nc(N(C)c2ccccc2)c2cccc(OCCCN(C)C)c2n1.
What is the InChIKey of 8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine?
The InChIKey is FRHSYTCOOHFFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-20-12-8-9-16-23(20)28-27-29-25-22(15-10-17-24(25)33-19-11-18-31(2)3)26(30-27)32(4)21-13-6-5-7-14-21/h5-10,12-17H,11,18-19H2,1-4H3,(H,28,29,30).
What are the key properties of 8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine?
8-[3-(dimethylamino)propoxy]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine has a molecular weight of 441.58 g/mol, XLogP of 5.78, 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]-4-N-methyl-2-N-(2-methylphenyl)-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 10003444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).