4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine

C25H30N4O2 — CID 69014715

IUPAC4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3ccc(OC4CCCCO4)cc3)ccc2n1
InChIInChI=1S/C25H30N4O2/c26-25-28-22-14-11-18(16-21(22)24(29-25)27-19-6-2-1-3-7-19)17-9-12-20(13-10-17)31-23-8-4-5-15-30-23/h9-14,16,19,23H,1-8,15H2,(H3,26,27,28,29)
InChIKeyZOXPWVWQUFOQJH-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.53
Rot. Bonds5

About 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine

4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine (PubChem CID 69014715) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
PubChem CID69014715
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3ccc(OC4CCCCO4)cc3)ccc2n1
InChIInChI=1S/C25H30N4O2/c26-25-28-22-14-11-18(16-21(22)24(29-25)27-19-6-2-1-3-7-19)17-9-12-20(13-10-17)31-23-8-4-5-15-30-23/h9-14,16,19,23H,1-8,15H2,(H3,26,27,28,29)
InChIKeyZOXPWVWQUFOQJH-UHFFFAOYSA-N
XLogP5.53
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine (CID 69014715) is 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine is Nc1nc(NC2CCCCC2)c2cc(-c3ccc(OC4CCCCO4)cc3)ccc2n1.
What is the InChIKey of 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine?
The InChIKey is ZOXPWVWQUFOQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c26-25-28-22-14-11-18(16-21(22)24(29-25)27-19-6-2-1-3-7-19)17-9-12-20(13-10-17)31-23-8-4-5-15-30-23/h9-14,16,19,23H,1-8,15H2,(H3,26,27,28,29).
What are the key properties of 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine?
4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine has a molecular weight of 418.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine is sourced from PubChem (CID 69014715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).