4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

C11H13ClN4O2S — CID 176675076

IUPAC4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(N2CCOCC(O)C2)n1
InChIInChI=1S/C11H13ClN4O2S/c1-19-11-14-9(12)8(4-13)10(15-11)16-2-3-18-6-7(17)5-16/h7,17H,2-3,5-6H2,1H3
InChIKeyJRDIIHTVWMESPA-UHFFFAOYSA-N
MW300.77 g/mol
LogP0.92
Rot. Bonds2

About 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 176675076) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID176675076
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(N2CCOCC(O)C2)n1
InChIInChI=1S/C11H13ClN4O2S/c1-19-11-14-9(12)8(4-13)10(15-11)16-2-3-18-6-7(17)5-16/h7,17H,2-3,5-6H2,1H3
InChIKeyJRDIIHTVWMESPA-UHFFFAOYSA-N
XLogP0.92
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)morpholine
CID 102286122
4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 70750135
4-(4-fluorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155809027
4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 144717519
4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,4-oxazepan-6-ol
CID 70786184
(6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
CID 171613511
2-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 95721454
ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate
CID 20997610
2-(3-hydroxypiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658799
4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310547
3-chloro-7-cyclohexyl-1-morpholin-4-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 3249876
4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 174147734

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 176675076) is 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(Cl)c(C#N)c(N2CCOCC(O)C2)n1.
What is the InChIKey of 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is JRDIIHTVWMESPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-19-11-14-9(12)8(4-13)10(15-11)16-2-3-18-6-7(17)5-16/h7,17H,2-3,5-6H2,1H3.
What are the key properties of 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 300.77 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 176675076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).