4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

C18H31N5O — CID 19140775

IUPAC4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
SMILESCOCCCNc1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1N
InChIInChI=1S/C18H31N5O/c1-17(2)8-13-9-18(3,10-17)11-23(13)16-14(19)15(21-12-22-16)20-6-5-7-24-4/h12-13H,5-11,19H2,1-4H3,(H,20,21,22)
InChIKeyPQYYNAOVVBUJLC-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.91
Rot. Bonds6

About 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (PubChem CID 19140775) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
PubChem CID19140775
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
SMILESCOCCCNc1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1N
InChIInChI=1S/C18H31N5O/c1-17(2)8-13-9-18(3,10-17)11-23(13)16-14(19)15(21-12-22-16)20-6-5-7-24-4/h12-13H,5-11,19H2,1-4H3,(H,20,21,22)
InChIKeyPQYYNAOVVBUJLC-UHFFFAOYSA-N
XLogP2.91
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (CID 19140775) is 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is COCCCNc1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1N.
What is the InChIKey of 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?
The InChIKey is PQYYNAOVVBUJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-17(2)8-13-9-18(3,10-17)11-23(13)16-14(19)15(21-12-22-16)20-6-5-7-24-4/h12-13H,5-11,19H2,1-4H3,(H,20,21,22).
What are the key properties of 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?
4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine has a molecular weight of 333.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19140775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).