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

C18H27N3O4S — CID 135754034

IUPACmethyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1
InChIInChI=1S/C18H27N3O4S/c1-10-6-5-7-14(11(10)2)20-17(24)12(3)26-18-19-13(8-15(22)21-18)9-16(23)25-4/h8,10-12,14H,5-7,9H2,1-4H3,(H,20,24)(H,19,21,22)/t10-,11-,12-,14-/m1/s1
InChIKeyHMJWTWRTYIXTIL-HKUMRIAESA-N
MW381.50 g/mol
LogP1.91
Rot. Bonds6

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

methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135754034) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135754034
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Namemethyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1
InChIInChI=1S/C18H27N3O4S/c1-10-6-5-7-14(11(10)2)20-17(24)12(3)26-18-19-13(8-15(22)21-18)9-16(23)25-4/h8,10-12,14H,5-7,9H2,1-4H3,(H,20,24)(H,19,21,22)/t10-,11-,12-,14-/m1/s1
InChIKeyHMJWTWRTYIXTIL-HKUMRIAESA-N
XLogP1.91
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135689701
methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135754027
methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734707
methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135689709
methyl 2-[2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597016
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780874
methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734670
(2S)-N-cyclopropyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720241
methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780858
methyl 2-[2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596879
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780845
methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780789

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of 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) is methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1.
What is the InChIKey of methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is HMJWTWRTYIXTIL-HKUMRIAESA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-10-6-5-7-14(11(10)2)20-17(24)12(3)26-18-19-13(8-15(22)21-18)9-16(23)25-4/h8,10-12,14H,5-7,9H2,1-4H3,(H,20,24)(H,19,21,22)/t10-,11-,12-,14-/m1/s1.
What are the key properties of methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 381.50 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135754034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).