4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C20H27ClN4O3 — CID 146215149

IUPAC4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1cc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)cc1OC(C)C
InChIInChI=1S/C20H27ClN4O3/c1-12(2)28-18-9-14(15(21)10-17(18)26-4)16-11-27-7-5-6-25(16)19-8-13(3)23-20(22)24-19/h8-10,12,16H,5-7,11H2,1-4H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyGIKLZZBUKGTVPQ-INIZCTEOSA-N
MW406.91 g/mol
LogP3.78
Rot. Bonds5

About 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215149) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146215149
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1cc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)cc1OC(C)C
InChIInChI=1S/C20H27ClN4O3/c1-12(2)28-18-9-14(15(21)10-17(18)26-4)16-11-27-7-5-6-25(16)19-8-13(3)23-20(22)24-19/h8-10,12,16H,5-7,11H2,1-4H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyGIKLZZBUKGTVPQ-INIZCTEOSA-N
XLogP3.78
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215149) is 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is COc1cc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)cc1OC(C)C.
What is the InChIKey of 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is GIKLZZBUKGTVPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-12(2)28-18-9-14(15(21)10-17(18)26-4)16-11-27-7-5-6-25(16)19-8-13(3)23-20(22)24-19/h8-10,12,16H,5-7,11H2,1-4H3,(H2,22,23,24)/t16-/m0/s1.
What are the key properties of 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 406.91 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).