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

C17H21ClN4OS — CID 167006695

IUPAC4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCSc1ccc(C2COCCCN2c2cc(C)nc(N)n2)c(Cl)c1
InChIInChI=1S/C17H21ClN4OS/c1-11-8-16(21-17(19)20-11)22-6-3-7-23-10-15(22)13-5-4-12(24-2)9-14(13)18/h4-5,8-9,15H,3,6-7,10H2,1-2H3,(H2,19,20,21)
InChIKeyUQALYHJACZZIDL-UHFFFAOYSA-N
MW364.90 g/mol
LogP3.71
Rot. Bonds3

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

4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 167006695) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID167006695
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCSc1ccc(C2COCCCN2c2cc(C)nc(N)n2)c(Cl)c1
InChIInChI=1S/C17H21ClN4OS/c1-11-8-16(21-17(19)20-11)22-6-3-7-23-10-15(22)13-5-4-12(24-2)9-14(13)18/h4-5,8-9,15H,3,6-7,10H2,1-2H3,(H2,19,20,21)
InChIKeyUQALYHJACZZIDL-UHFFFAOYSA-N
XLogP3.71
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide
CID 159143880
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357
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
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-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215344
4-[3-[2-chloro-6-(methylsulfonylmethyl)-3-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215310
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215117
4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215169
4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215296
4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 167006695) is 4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is CSc1ccc(C2COCCCN2c2cc(C)nc(N)n2)c(Cl)c1.
What is the InChIKey of 4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is UQALYHJACZZIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-11-8-16(21-17(19)20-11)22-6-3-7-23-10-15(22)13-5-4-12(24-2)9-14(13)18/h4-5,8-9,15H,3,6-7,10H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 364.90 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 167006695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).