4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine

C22H25FN4O2 — CID 129116341

IUPAC4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine
SMILESCOC1CCCC(Oc2cc(F)ccc2Nc2ncnc3cc(N)cc(C)c23)C1
InChIInChI=1S/C22H25FN4O2/c1-13-8-15(24)10-19-21(13)22(26-12-25-19)27-18-7-6-14(23)9-20(18)29-17-5-3-4-16(11-17)28-2/h6-10,12,16-17H,3-5,11,24H2,1-2H3,(H,25,26,27)
InChIKeyAKSZWBODUQTIGS-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.74
Rot. Bonds5

About 4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine

4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine (PubChem CID 129116341) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine
PubChem CID129116341
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine
SMILESCOC1CCCC(Oc2cc(F)ccc2Nc2ncnc3cc(N)cc(C)c23)C1
InChIInChI=1S/C22H25FN4O2/c1-13-8-15(24)10-19-21(13)22(26-12-25-19)27-18-7-6-14(23)9-20(18)29-17-5-3-4-16(11-17)28-2/h6-10,12,16-17H,3-5,11,24H2,1-2H3,(H,25,26,27)
InChIKeyAKSZWBODUQTIGS-UHFFFAOYSA-N
XLogP4.74
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine?
The IUPAC name of 4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine (CID 129116341) is 4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine.
What is the SMILES notation for 4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine?
The canonical SMILES for 4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine is COC1CCCC(Oc2cc(F)ccc2Nc2ncnc3cc(N)cc(C)c23)C1.
What is the InChIKey of 4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine?
The InChIKey is AKSZWBODUQTIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-13-8-15(24)10-19-21(13)22(26-12-25-19)27-18-7-6-14(23)9-20(18)29-17-5-3-4-16(11-17)28-2/h6-10,12,16-17H,3-5,11,24H2,1-2H3,(H,25,26,27).
What are the key properties of 4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine?
4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine has a molecular weight of 396.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine is sourced from PubChem (CID 129116341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).