N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride

C12H18Cl2N4OS — CID 154924411

IUPACN-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.c1nc(NCC2CNCCOC2)c2ccsc2n1
InChIInChI=1S/C12H16N4OS.2ClH/c1-4-18-12-10(1)11(15-8-16-12)14-6-9-5-13-2-3-17-7-9;;/h1,4,8-9,13H,2-3,5-7H2,(H,14,15,16);2*1H
InChIKeyDMCZASUSVZCHRX-UHFFFAOYSA-N
MW337.28 g/mol
LogP2.18
Rot. Bonds3

About N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride

N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 154924411) has the molecular formula C12H18Cl2N4OS and a molecular weight of 337.28 g/mol. Its IUPAC name is N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
PubChem CID154924411
Molecular FormulaC12H18Cl2N4OS
Molecular Weight337.28 g/mol
Exact Mass336.06
IUPAC NameN-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.c1nc(NCC2CNCCOC2)c2ccsc2n1
InChIInChI=1S/C12H16N4OS.2ClH/c1-4-18-12-10(1)11(15-8-16-12)14-6-9-5-13-2-3-17-7-9;;/h1,4,8-9,13H,2-3,5-7H2,(H,14,15,16);2*1H
InChIKeyDMCZASUSVZCHRX-UHFFFAOYSA-N
XLogP2.18
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride (CID 154924411) is N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride is Cl.Cl.c1nc(NCC2CNCCOC2)c2ccsc2n1.
What is the InChIKey of N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is DMCZASUSVZCHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS.2ClH/c1-4-18-12-10(1)11(15-8-16-12)14-6-9-5-13-2-3-17-7-9;;/h1,4,8-9,13H,2-3,5-7H2,(H,14,15,16);2*1H.
What are the key properties of N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 337.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154924411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).