3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride

C16H27Cl2N5O3 — CID 154902261

IUPAC3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride
SMILESCOCc1nc(NCCN2CCCOC2=O)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C16H25N5O3.2ClH/c1-23-10-15-19-13(11-7-12(17)8-11)9-14(20-15)18-3-5-21-4-2-6-24-16(21)22;;/h9,11-12H,2-8,10,17H2,1H3,(H,18,19,20);2*1H
InChIKeyQRTHVPKCAZWZMV-UHFFFAOYSA-N
MW408.33 g/mol
LogP1.93
Rot. Bonds7

About 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride

3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride (PubChem CID 154902261) has the molecular formula C16H27Cl2N5O3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride
PubChem CID154902261
Molecular FormulaC16H27Cl2N5O3
Molecular Weight408.33 g/mol
Exact Mass407.15
IUPAC Name3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride
SMILESCOCc1nc(NCCN2CCCOC2=O)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C16H25N5O3.2ClH/c1-23-10-15-19-13(11-7-12(17)8-11)9-14(20-15)18-3-5-21-4-2-6-24-16(21)22;;/h9,11-12H,2-8,10,17H2,1H3,(H,18,19,20);2*1H
InChIKeyQRTHVPKCAZWZMV-UHFFFAOYSA-N
XLogP1.93
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride?
The IUPAC name of 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride (CID 154902261) is 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride.
What is the SMILES notation for 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride?
The canonical SMILES for 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride is COCc1nc(NCCN2CCCOC2=O)cc(C2CC(N)C2)n1.Cl.Cl.
What is the InChIKey of 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride?
The InChIKey is QRTHVPKCAZWZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3.2ClH/c1-23-10-15-19-13(11-7-12(17)8-11)9-14(20-15)18-3-5-21-4-2-6-24-16(21)22;;/h9,11-12H,2-8,10,17H2,1H3,(H,18,19,20);2*1H.
What are the key properties of 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride?
3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride has a molecular weight of 408.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride is sourced from PubChem (CID 154902261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).