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

C17H21ClN4O2 — CID 146215507

IUPAC5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(C)cc2Cl)nc(N)n1
InChIInChI=1S/C17H21ClN4O2/c1-10-6-13(18)12(8-15(10)23)14-9-24-5-3-4-22(14)16-7-11(2)20-17(19)21-16/h6-8,14,23H,3-5,9H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyOILWNWGEFMPWGD-CQSZACIVSA-N
MW348.83 g/mol
LogP3.00
Rot. Bonds2

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

5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol (PubChem CID 146215507) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol.

Molecular Properties

Compound Name5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
PubChem CID146215507
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(C)cc2Cl)nc(N)n1
InChIInChI=1S/C17H21ClN4O2/c1-10-6-13(18)12(8-15(10)23)14-9-24-5-3-4-22(14)16-7-11(2)20-17(19)21-16/h6-8,14,23H,3-5,9H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyOILWNWGEFMPWGD-CQSZACIVSA-N
XLogP3.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357
4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
CID 146215298
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol
CID 146215363
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one
CID 160572109
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461
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
4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide
CID 146215189
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol
CID 146215153

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol?
The IUPAC name of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol (CID 146215507) is 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol.
What is the SMILES notation for 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol?
The canonical SMILES for 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol is Cc1cc(N2CCCOC[C@@H]2c2cc(O)c(C)cc2Cl)nc(N)n1.
What is the InChIKey of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol?
The InChIKey is OILWNWGEFMPWGD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-10-6-13(18)12(8-15(10)23)14-9-24-5-3-4-22(14)16-7-11(2)20-17(19)21-16/h6-8,14,23H,3-5,9H2,1-2H3,(H2,19,20,21)/t14-/m1/s1.
What are the key properties of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol?
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol has a molecular weight of 348.83 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol is sourced from PubChem (CID 146215507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).