ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate

C14H18N4O3S — CID 171650617

IUPACethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C#N)nc(SC)nc1N1CCCOCC1
InChIInChI=1S/C14H18N4O3S/c1-3-21-13(19)11-10(9-15)16-14(22-2)17-12(11)18-5-4-7-20-8-6-18/h3-8H2,1-2H3
InChIKeyRLUIVXJRSWBQHQ-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.47
Rot. Bonds4

About ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate

ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate (PubChem CID 171650617) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate
PubChem CID171650617
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Nameethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C#N)nc(SC)nc1N1CCCOCC1
InChIInChI=1S/C14H18N4O3S/c1-3-21-13(19)11-10(9-15)16-14(22-2)17-12(11)18-5-4-7-20-8-6-18/h3-8H2,1-2H3
InChIKeyRLUIVXJRSWBQHQ-UHFFFAOYSA-N
XLogP1.47
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-methyl-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carboxylate
CID 168654698
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421776
ethyl 5-acetyl-4-amino-2-(1,4-oxazepan-4-yl)thiophene-3-carboxylate
CID 103421769
ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate
CID 3971384
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate
CID 139715649
ethyl 4-morpholin-4-ylphthalazine-1-carboxylate
CID 42878220
ethyl 4-methyl-6-morpholin-4-yl-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 139881750
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 171650795
ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 132597856
ethyl 1-cyclopentyl-3-morpholin-4-ylpyrazole-4-carboxylate
CID 137355677

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate (CID 171650617) is ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate is CCOC(=O)c1c(C#N)nc(SC)nc1N1CCCOCC1.
What is the InChIKey of ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate?
The InChIKey is RLUIVXJRSWBQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-3-21-13(19)11-10(9-15)16-14(22-2)17-12(11)18-5-4-7-20-8-6-18/h3-8H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate?
ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 171650617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).