4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C18H22Cl2N4O2 — CID 146215146

IUPAC4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCCOc1cc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)cc1Cl
InChIInChI=1S/C18H22Cl2N4O2/c1-3-26-16-9-13(19)12(8-14(16)20)15-10-25-6-4-5-24(15)17-7-11(2)22-18(21)23-17/h7-9,15H,3-6,10H2,1-2H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyJONGCEMPCWAJJP-HNNXBMFYSA-N
MW397.31 g/mol
LogP4.04
Rot. Bonds4

About 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215146) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146215146
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCCOc1cc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)cc1Cl
InChIInChI=1S/C18H22Cl2N4O2/c1-3-26-16-9-13(19)12(8-14(16)20)15-10-25-6-4-5-24(15)17-7-11(2)22-18(21)23-17/h7-9,15H,3-6,10H2,1-2H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyJONGCEMPCWAJJP-HNNXBMFYSA-N
XLogP4.04
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215146) is 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is CCOc1cc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)cc1Cl.
What is the InChIKey of 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is JONGCEMPCWAJJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2/c1-3-26-16-9-13(19)12(8-14(16)20)15-10-25-6-4-5-24(15)17-7-11(2)22-18(21)23-17/h7-9,15H,3-6,10H2,1-2H3,(H2,21,22,23)/t15-/m0/s1.
What are the key properties of 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 397.31 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).