4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol

C17H21ClN4O3 — CID 146215298

IUPAC4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
SMILESCOc1cc(C2COCCCN2c2cc(C)nc(N)n2)c(Cl)cc1O
InChIInChI=1S/C17H21ClN4O3/c1-10-6-16(21-17(19)20-10)22-4-3-5-25-9-13(22)11-7-15(24-2)14(23)8-12(11)18/h6-8,13,23H,3-5,9H2,1-2H3,(H2,19,20,21)
InChIKeyQGYCMKZBHGMFFS-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.70
Rot. Bonds3

About 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol

4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol (PubChem CID 146215298) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol.

Molecular Properties

Compound Name4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
PubChem CID146215298
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
SMILESCOc1cc(C2COCCCN2c2cc(C)nc(N)n2)c(Cl)cc1O
InChIInChI=1S/C17H21ClN4O3/c1-10-6-16(21-17(19)20-10)22-4-3-5-25-9-13(22)11-7-15(24-2)14(23)8-12(11)18/h6-8,13,23H,3-5,9H2,1-2H3,(H2,19,20,21)
InChIKeyQGYCMKZBHGMFFS-UHFFFAOYSA-N
XLogP2.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol with MolForge

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Related Compounds

4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215507
4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215149
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile
CID 146215155
2-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile
CID 146215469
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215146
4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215296
4-[(3S)-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215131

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol?
The IUPAC name of 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol (CID 146215298) is 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol.
What is the SMILES notation for 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol?
The canonical SMILES for 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol is COc1cc(C2COCCCN2c2cc(C)nc(N)n2)c(Cl)cc1O.
What is the InChIKey of 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol?
The InChIKey is QGYCMKZBHGMFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-10-6-16(21-17(19)20-10)22-4-3-5-25-9-13(22)11-7-15(24-2)14(23)8-12(11)18/h6-8,13,23H,3-5,9H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol?
4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol has a molecular weight of 364.83 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol is sourced from PubChem (CID 146215298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).