methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C17H25N3O4S — CID 135754027

IUPACmethyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1
InChIInChI=1S/C17H25N3O4S/c1-10-5-4-6-13(11(10)2)19-15(22)9-25-17-18-12(7-14(21)20-17)8-16(23)24-3/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,19,22)(H,18,20,21)/t10-,11+,13-/m1/s1
InChIKeyFUNCDBMHTLSAPU-NTZNESFSSA-N
MW367.47 g/mol
LogP1.52
Rot. Bonds6

About methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135754027) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135754027
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Namemethyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1
InChIInChI=1S/C17H25N3O4S/c1-10-5-4-6-13(11(10)2)19-15(22)9-25-17-18-12(7-14(21)20-17)8-16(23)24-3/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,19,22)(H,18,20,21)/t10-,11+,13-/m1/s1
InChIKeyFUNCDBMHTLSAPU-NTZNESFSSA-N
XLogP1.52
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135481691
methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135754034
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 137097505
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 11901333
N-(2,3-dimethylcyclohexyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4215024
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 51402050
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
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-[6-oxo-2-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135689733
N-cyclopropyl-2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617029
methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135754027) is methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1.
What is the InChIKey of methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is FUNCDBMHTLSAPU-NTZNESFSSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-10-5-4-6-13(11(10)2)19-15(22)9-25-17-18-12(7-14(21)20-17)8-16(23)24-3/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,19,22)(H,18,20,21)/t10-,11+,13-/m1/s1.
What are the key properties of methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 367.47 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135754027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).