3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride

C23H32Cl2N4O — CID 154903329

IUPAC3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
SMILESCc1cccc(OC2CCN(c3cc(C4CC(N)C4)nc(C4CC4)n3)CC2)c1.Cl.Cl
InChIInChI=1S/C23H30N4O.2ClH/c1-15-3-2-4-20(11-15)28-19-7-9-27(10-8-19)22-14-21(17-12-18(24)13-17)25-23(26-22)16-5-6-16;;/h2-4,11,14,16-19H,5-10,12-13,24H2,1H3;2*1H
InChIKeyYUZDYLOBRUNPFE-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.76
Rot. Bonds5

About 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride

3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride (PubChem CID 154903329) has the molecular formula C23H32Cl2N4O and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
PubChem CID154903329
Molecular FormulaC23H32Cl2N4O
Molecular Weight451.44 g/mol
Exact Mass450.20
IUPAC Name3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
SMILESCc1cccc(OC2CCN(c3cc(C4CC(N)C4)nc(C4CC4)n3)CC2)c1.Cl.Cl
InChIInChI=1S/C23H30N4O.2ClH/c1-15-3-2-4-20(11-15)28-19-7-9-27(10-8-19)22-14-21(17-12-18(24)13-17)25-23(26-22)16-5-6-16;;/h2-4,11,14,16-19H,5-10,12-13,24H2,1H3;2*1H
InChIKeyYUZDYLOBRUNPFE-UHFFFAOYSA-N
XLogP4.76
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride?
The IUPAC name of 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride (CID 154903329) is 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride?
The canonical SMILES for 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride is Cc1cccc(OC2CCN(c3cc(C4CC(N)C4)nc(C4CC4)n3)CC2)c1.Cl.Cl.
What is the InChIKey of 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride?
The InChIKey is YUZDYLOBRUNPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.2ClH/c1-15-3-2-4-20(11-15)28-19-7-9-27(10-8-19)22-14-21(17-12-18(24)13-17)25-23(26-22)16-5-6-16;;/h2-4,11,14,16-19H,5-10,12-13,24H2,1H3;2*1H.
What are the key properties of 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride?
3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride has a molecular weight of 451.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-6-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride is sourced from PubChem (CID 154903329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).