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

C23H34N6 — CID 46226012

IUPACN-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCCN(C)CC2)nc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H34N6/c1-19-17-22(29-12-6-11-27(2)15-16-29)26-23(24-19)25-21-9-13-28(14-10-21)18-20-7-4-3-5-8-20/h3-5,7-8,17,21H,6,9-16,18H2,1-2H3,(H,24,25,26)
InChIKeyWGTJTFTZGSLEBP-UHFFFAOYSA-N
MW394.57 g/mol
LogP3.00
Rot. Bonds5

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

N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine (PubChem CID 46226012) has the molecular formula C23H34N6 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
PubChem CID46226012
Molecular FormulaC23H34N6
Molecular Weight394.57 g/mol
Exact Mass394.28
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCCN(C)CC2)nc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H34N6/c1-19-17-22(29-12-6-11-27(2)15-16-29)26-23(24-19)25-21-9-13-28(14-10-21)18-20-7-4-3-5-8-20/h3-5,7-8,17,21H,6,9-16,18H2,1-2H3,(H,24,25,26)
InChIKeyWGTJTFTZGSLEBP-UHFFFAOYSA-N
XLogP3.00
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine (CID 46226012) is N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine is Cc1cc(N2CCCN(C)CC2)nc(NC2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The InChIKey is WGTJTFTZGSLEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6/c1-19-17-22(29-12-6-11-27(2)15-16-29)26-23(24-19)25-21-9-13-28(14-10-21)18-20-7-4-3-5-8-20/h3-5,7-8,17,21H,6,9-16,18H2,1-2H3,(H,24,25,26).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine has a molecular weight of 394.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 46226012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).