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

C20H27ClN4O3 — CID 146215465

IUPAC4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCCOc1cc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)cc1OCC
InChIInChI=1S/C20H27ClN4O3/c1-4-27-17-10-14(15(21)11-18(17)28-5-2)16-12-26-8-6-7-25(16)19-9-13(3)23-20(22)24-19/h9-11,16H,4-8,12H2,1-3H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyGMNREGHUTRDNHS-INIZCTEOSA-N
MW406.91 g/mol
LogP3.79
Rot. Bonds6

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

4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215465) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146215465
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCCOc1cc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)cc1OCC
InChIInChI=1S/C20H27ClN4O3/c1-4-27-17-10-14(15(21)11-18(17)28-5-2)16-12-26-8-6-7-25(16)19-9-13(3)23-20(22)24-19/h9-11,16H,4-8,12H2,1-3H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyGMNREGHUTRDNHS-INIZCTEOSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine with MolForge

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Related Compounds

US10633389, Example 74-1
CID 85473057
US10633389, Example 75-1
CID 85473058
4-Morpholino-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 44126803
4-[3-[2,5-Dichloro-4-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214761
4-[3-[5-Amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214778
4-[3-(2-Chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214927
4-[3-[4-Amino-2-chloro-5-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214964
4-[3-[2,4-Dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214972
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
CID 146214986
5-[4-(2-Amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
CID 146215164
(8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
CID 146215185
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
CID 146215187

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215465) is 4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is CCOc1cc(Cl)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)cc1OCC.
What is the InChIKey of 4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is GMNREGHUTRDNHS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-4-27-17-10-14(15(21)11-18(17)28-5-2)16-12-26-8-6-7-25(16)19-9-13(3)23-20(22)24-19/h9-11,16H,4-8,12H2,1-3H3,(H2,22,23,24)/t16-/m0/s1.
What are the key properties of 4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 406.91 g/mol, XLogP of 3.79, 6 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-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).