6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine

C27H28FN5O3 — CID 167265410

IUPAC6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine
SMILESCCc1cc(N(C)c2ccc3nc(C)nc(NCc4cc([N+](=O)[O-])cc(C)c4F)c3c2)ccc1OC
InChIInChI=1S/C27H28FN5O3/c1-6-18-12-20(8-10-25(18)36-5)32(4)21-7-9-24-23(14-21)27(31-17(3)30-24)29-15-19-13-22(33(34)35)11-16(2)26(19)28/h7-14H,6,15H2,1-5H3,(H,29,30,31)
InChIKeyPKONVTREGQETRR-UHFFFAOYSA-N
MW489.55 g/mol
LogP6.24
Rot. Bonds8

About 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine

6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine (PubChem CID 167265410) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine
PubChem CID167265410
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine
SMILESCCc1cc(N(C)c2ccc3nc(C)nc(NCc4cc([N+](=O)[O-])cc(C)c4F)c3c2)ccc1OC
InChIInChI=1S/C27H28FN5O3/c1-6-18-12-20(8-10-25(18)36-5)32(4)21-7-9-24-23(14-21)27(31-17(3)30-24)29-15-19-13-22(33(34)35)11-16(2)26(19)28/h7-14H,6,15H2,1-5H3,(H,29,30,31)
InChIKeyPKONVTREGQETRR-UHFFFAOYSA-N
XLogP6.24
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine?
The IUPAC name of 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine (CID 167265410) is 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine.
What is the SMILES notation for 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine?
The canonical SMILES for 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine is CCc1cc(N(C)c2ccc3nc(C)nc(NCc4cc([N+](=O)[O-])cc(C)c4F)c3c2)ccc1OC.
What is the InChIKey of 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine?
The InChIKey is PKONVTREGQETRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-6-18-12-20(8-10-25(18)36-5)32(4)21-7-9-24-23(14-21)27(31-17(3)30-24)29-15-19-13-22(33(34)35)11-16(2)26(19)28/h7-14H,6,15H2,1-5H3,(H,29,30,31).
What are the key properties of 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine?
6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine has a molecular weight of 489.55 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine is sourced from PubChem (CID 167265410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).