4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C18H21ClN4O3 — CID 146215444

IUPAC4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc3c(cc2Cl)OCCO3)nc(N)n1
InChIInChI=1S/C18H21ClN4O3/c1-11-7-17(22-18(20)21-11)23-3-2-4-24-10-14(23)12-8-15-16(9-13(12)19)26-6-5-25-15/h7-9,14H,2-6,10H2,1H3,(H2,20,21,22)
InChIKeyWFZFERRRIJSXJM-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.76
Rot. Bonds2

About 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215444) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146215444
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc3c(cc2Cl)OCCO3)nc(N)n1
InChIInChI=1S/C18H21ClN4O3/c1-11-7-17(22-18(20)21-11)23-3-2-4-24-10-14(23)12-8-15-16(9-13(12)19)26-6-5-25-15/h7-9,14H,2-6,10H2,1H3,(H2,20,21,22)
InChIKeyWFZFERRRIJSXJM-UHFFFAOYSA-N
XLogP2.76
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215444) is 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOCC2c2cc3c(cc2Cl)OCCO3)nc(N)n1.
What is the InChIKey of 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is WFZFERRRIJSXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11-7-17(22-18(20)21-11)23-3-2-4-24-10-14(23)12-8-15-16(9-13(12)19)26-6-5-25-15/h7-9,14H,2-6,10H2,1H3,(H2,20,21,22).
What are the key properties of 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 376.84 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).