2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

C22H35N5O2 — CID 137348638

IUPAC2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
SMILESCCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
InChIKeyZYNUWSFRZCRKSN-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.15
Rot. Bonds10

About 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine (PubChem CID 137348638) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
PubChem CID137348638
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
SMILESCCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
InChIKeyZYNUWSFRZCRKSN-UHFFFAOYSA-N
XLogP4.15
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine (CID 137348638) is 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine is CCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1.
What is the InChIKey of 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine?
The InChIKey is ZYNUWSFRZCRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine?
2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine has a molecular weight of 401.56 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 137348638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).