4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C18H32N6O — CID 72875128

IUPAC4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCOCCCC1CCCN(c2cc(N3CCN(C)CC3)nc(N)n2)C1
InChIInChI=1S/C18H32N6O/c1-22-8-10-23(11-9-22)16-13-17(21-18(19)20-16)24-7-3-5-15(14-24)6-4-12-25-2/h13,15H,3-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyZLITWFKHAAJVDI-UHFFFAOYSA-N
MW348.50 g/mol
LogP1.45
Rot. Bonds6

About 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 72875128) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID72875128
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCOCCCC1CCCN(c2cc(N3CCN(C)CC3)nc(N)n2)C1
InChIInChI=1S/C18H32N6O/c1-22-8-10-23(11-9-22)16-13-17(21-18(19)20-16)24-7-3-5-15(14-24)6-4-12-25-2/h13,15H,3-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyZLITWFKHAAJVDI-UHFFFAOYSA-N
XLogP1.45
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 72875128) is 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is COCCCC1CCCN(c2cc(N3CCN(C)CC3)nc(N)n2)C1.
What is the InChIKey of 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is ZLITWFKHAAJVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-22-8-10-23(11-9-22)16-13-17(21-18(19)20-16)24-7-3-5-15(14-24)6-4-12-25-2/h13,15H,3-12,14H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 348.50 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 72875128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).