4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine

C25H36N6O3 — CID 127050313

IUPAC4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCC3CCOCC3)nc(Nc3cc(C(C)(C)C)n(C)n3)c2cc1OC
InChIInChI=1S/C25H36N6O3/c1-25(2,3)21-15-22(30-31(21)4)28-23-17-13-19(32-5)20(33-6)14-18(17)27-24(29-23)26-10-7-16-8-11-34-12-9-16/h13-16H,7-12H2,1-6H3,(H2,26,27,28,29,30)
InChIKeyXEBQBXGHZWIZIT-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.65
Rot. Bonds8

About 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine

4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine (PubChem CID 127050313) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine
PubChem CID127050313
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCC3CCOCC3)nc(Nc3cc(C(C)(C)C)n(C)n3)c2cc1OC
InChIInChI=1S/C25H36N6O3/c1-25(2,3)21-15-22(30-31(21)4)28-23-17-13-19(32-5)20(33-6)14-18(17)27-24(29-23)26-10-7-16-8-11-34-12-9-16/h13-16H,7-12H2,1-6H3,(H2,26,27,28,29,30)
InChIKeyXEBQBXGHZWIZIT-UHFFFAOYSA-N
XLogP4.65
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine (CID 127050313) is 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine is COc1cc2nc(NCCC3CCOCC3)nc(Nc3cc(C(C)(C)C)n(C)n3)c2cc1OC.
What is the InChIKey of 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine?
The InChIKey is XEBQBXGHZWIZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-25(2,3)21-15-22(30-31(21)4)28-23-17-13-19(32-5)20(33-6)14-18(17)27-24(29-23)26-10-7-16-8-11-34-12-9-16/h13-16H,7-12H2,1-6H3,(H2,26,27,28,29,30).
What are the key properties of 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine?
4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine has a molecular weight of 468.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-6,7-dimethoxy-2-N-[2-(oxan-4-yl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 127050313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).