N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine

C22H32N6 — CID 46226005

IUPACN-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(NC2CCN(Cc3ccccc3)CC2)nc(N2CCCNCC2)n1
InChIInChI=1S/C22H32N6/c1-18-16-21(26-22(24-18)28-12-5-10-23-11-15-28)25-20-8-13-27(14-9-20)17-19-6-3-2-4-7-19/h2-4,6-7,16,20,23H,5,8-15,17H2,1H3,(H,24,25,26)
InChIKeyCWIMFTKSPLIPEM-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.66
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine

N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine (PubChem CID 46226005) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine
PubChem CID46226005
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(NC2CCN(Cc3ccccc3)CC2)nc(N2CCCNCC2)n1
InChIInChI=1S/C22H32N6/c1-18-16-21(26-22(24-18)28-12-5-10-23-11-15-28)25-20-8-13-27(14-9-20)17-19-6-3-2-4-7-19/h2-4,6-7,16,20,23H,5,8-15,17H2,1H3,(H,24,25,26)
InChIKeyCWIMFTKSPLIPEM-UHFFFAOYSA-N
XLogP2.66
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine (CID 46226005) is N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine is Cc1cc(NC2CCN(Cc3ccccc3)CC2)nc(N2CCCNCC2)n1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine?
The InChIKey is CWIMFTKSPLIPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c1-18-16-21(26-22(24-18)28-12-5-10-23-11-15-28)25-20-8-13-27(14-9-20)17-19-6-3-2-4-7-19/h2-4,6-7,16,20,23H,5,8-15,17H2,1H3,(H,24,25,26).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine?
N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine has a molecular weight of 380.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 46226005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).