6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine

C27H30FN5O — CID 10389486

IUPAC6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cc(OCCCN(C)C)ccc2n1
InChIInChI=1S/C27H30FN5O/c1-19-17-20(28)11-13-24(19)29-27-30-25-14-12-22(34-16-8-15-32(2)3)18-23(25)26(31-27)33(4)21-9-6-5-7-10-21/h5-7,9-14,17-18H,8,15-16H2,1-4H3,(H,29,30,31)
InChIKeyFKLRFZZNODMAAU-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.92
Rot. Bonds9

About 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine

6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine (PubChem CID 10389486) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
PubChem CID10389486
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cc(OCCCN(C)C)ccc2n1
InChIInChI=1S/C27H30FN5O/c1-19-17-20(28)11-13-24(19)29-27-30-25-14-12-22(34-16-8-15-32(2)3)18-23(25)26(31-27)33(4)21-9-6-5-7-10-21/h5-7,9-14,17-18H,8,15-16H2,1-4H3,(H,29,30,31)
InChIKeyFKLRFZZNODMAAU-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'}

Analyze 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine with MolForge

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Related Compounds

Verubulin
CID 11414799
5-{[1-(2-Fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
CID 23729147
N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 5328015
CP-31398
CID 9950868
Evp4593
CID 509554
Src Kinase Inhibitor I
CID 1474853
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
5-(2-Fluorobenzyloxy)quinazoline-2,4-diamine
CID 24778025
2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline
CID 447021
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
11N-112
CID 1474883
6,7-dimethoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 2808988

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine?
The IUPAC name of 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine (CID 10389486) is 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for 6-[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)c2cc(OCCCN(C)C)ccc2n1.
What is the InChIKey of 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine?
The InChIKey is FKLRFZZNODMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-19-17-20(28)11-13-24(19)29-27-30-25-14-12-22(34-16-8-15-32(2)3)18-23(25)26(31-27)33(4)21-9-6-5-7-10-21/h5-7,9-14,17-18H,8,15-16H2,1-4H3,(H,29,30,31).
What are the key properties of 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine?
6-[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 6-[3-(dimethylamino)propoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 10389486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).