4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C20H27ClN4O3 — CID 146215117

IUPAC4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOCC(OC)c1ccc(C2COCCCN2c2cc(C)nc(N)n2)c(Cl)c1
InChIInChI=1S/C20H27ClN4O3/c1-13-9-19(24-20(22)23-13)25-7-4-8-28-11-17(25)15-6-5-14(10-16(15)21)18(27-3)12-26-2/h5-6,9-10,17-18H,4,7-8,11-12H2,1-3H3,(H2,22,23,24)
InChIKeyBBTDLMBYDHAUHJ-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.32
Rot. Bonds6

About 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215117) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146215117
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOCC(OC)c1ccc(C2COCCCN2c2cc(C)nc(N)n2)c(Cl)c1
InChIInChI=1S/C20H27ClN4O3/c1-13-9-19(24-20(22)23-13)25-7-4-8-28-11-17(25)15-6-5-14(10-16(15)21)18(27-3)12-26-2/h5-6,9-10,17-18H,4,7-8,11-12H2,1-3H3,(H2,22,23,24)
InChIKeyBBTDLMBYDHAUHJ-UHFFFAOYSA-N
XLogP3.32
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215117) is 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is COCC(OC)c1ccc(C2COCCCN2c2cc(C)nc(N)n2)c(Cl)c1.
What is the InChIKey of 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is BBTDLMBYDHAUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-13-9-19(24-20(22)23-13)25-7-4-8-28-11-17(25)15-6-5-14(10-16(15)21)18(27-3)12-26-2/h5-6,9-10,17-18H,4,7-8,11-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 406.91 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).