6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride

C17H31Cl2N5O — CID 154924547

IUPAC6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride
SMILESCCc1cc(NCC2CNCCOC2)nc(N2CCCCC2)n1.Cl.Cl
InChIInChI=1S/C17H29N5O.2ClH/c1-2-15-10-16(19-12-14-11-18-6-9-23-13-14)21-17(20-15)22-7-4-3-5-8-22;;/h10,14,18H,2-9,11-13H2,1H3,(H,19,20,21);2*1H
InChIKeyUQRGCLPSCNLOOQ-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.52
Rot. Bonds5

About 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride

6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride (PubChem CID 154924547) has the molecular formula C17H31Cl2N5O and a molecular weight of 392.38 g/mol. Its IUPAC name is 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride
PubChem CID154924547
Molecular FormulaC17H31Cl2N5O
Molecular Weight392.38 g/mol
Exact Mass391.19
IUPAC Name6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride
SMILESCCc1cc(NCC2CNCCOC2)nc(N2CCCCC2)n1.Cl.Cl
InChIInChI=1S/C17H29N5O.2ClH/c1-2-15-10-16(19-12-14-11-18-6-9-23-13-14)21-17(20-15)22-7-4-3-5-8-22;;/h10,14,18H,2-9,11-13H2,1H3,(H,19,20,21);2*1H
InChIKeyUQRGCLPSCNLOOQ-UHFFFAOYSA-N
XLogP2.52
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride (CID 154924547) is 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride is CCc1cc(NCC2CNCCOC2)nc(N2CCCCC2)n1.Cl.Cl.
What is the InChIKey of 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride?
The InChIKey is UQRGCLPSCNLOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.2ClH/c1-2-15-10-16(19-12-14-11-18-6-9-23-13-14)21-17(20-15)22-7-4-3-5-8-22;;/h10,14,18H,2-9,11-13H2,1H3,(H,19,20,21);2*1H.
What are the key properties of 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride?
6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride has a molecular weight of 392.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(1,4-oxazepan-6-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154924547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).