methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C17H22N4O4S — CID 135597086

IUPACmethyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(C)C2(C#N)CCCCC2)n1
InChIInChI=1S/C17H22N4O4S/c1-21(17(11-18)6-4-3-5-7-17)14(23)10-26-16-19-12(8-13(22)20-16)9-15(24)25-2/h8H,3-7,9-10H2,1-2H3,(H,19,20,22)
InChIKeyMICIIJCXHXTTPA-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.26
Rot. Bonds6

About methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135597086) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135597086
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Namemethyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(C)C2(C#N)CCCCC2)n1
InChIInChI=1S/C17H22N4O4S/c1-21(17(11-18)6-4-3-5-7-17)14(23)10-26-16-19-12(8-13(22)20-16)9-15(24)25-2/h8H,3-7,9-10H2,1-2H3,(H,19,20,22)
InChIKeyMICIIJCXHXTTPA-UHFFFAOYSA-N
XLogP1.26
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[2-[(2R)-2-cyanopropyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780666
methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780681
methyl 2-[6-oxo-2-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135689733
methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596968
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
N-(1-cyanocyclohexyl)-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7169012
2-(3-aminopyrazin-2-yl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 106678918
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
methyl 2-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780510
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135597086) is methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(C)C2(C#N)CCCCC2)n1.
What is the InChIKey of methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is MICIIJCXHXTTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-21(17(11-18)6-4-3-5-7-17)14(23)10-26-16-19-12(8-13(22)20-16)9-15(24)25-2/h8H,3-7,9-10H2,1-2H3,(H,19,20,22).
What are the key properties of methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 378.45 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135597086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).