methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate

C19H21N3O5 — CID 42548106

IUPACmethyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@@H]2CCCO2)C3)cc1
InChIInChI=1S/C19H21N3O5/c1-26-18(24)12-6-4-11(5-7-12)16-15-14(20-19(25)21-16)10-22(17(15)23)9-13-3-2-8-27-13/h4-7,13,16H,2-3,8-10H2,1H3,(H2,20,21,25)/t13-,16-/m0/s1
InChIKeyVLMYMOTUFYTAQW-BBRMVZONSA-N
MW371.39 g/mol
LogP1.10
Rot. Bonds4

About methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate

methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate (PubChem CID 42548106) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
PubChem CID42548106
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@@H]2CCCO2)C3)cc1
InChIInChI=1S/C19H21N3O5/c1-26-18(24)12-6-4-11(5-7-12)16-15-14(20-19(25)21-16)10-22(17(15)23)9-13-3-2-8-27-13/h4-7,13,16H,2-3,8-10H2,1H3,(H2,20,21,25)/t13-,16-/m0/s1
InChIKeyVLMYMOTUFYTAQW-BBRMVZONSA-N
XLogP1.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate with MolForge

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Related Compounds

(4S)-4-(4-hydroxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099454
methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
CID 42548099
(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51493928
(4S)-6-[[(2R)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547914
(4R)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547909
(4S)-4-(1,3-benzodioxol-5-yl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548320
(4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42416095
methyl 4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]benzoate
CID 25337703
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547761
(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014627
(4R)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547765

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate (CID 42548106) is methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@@H]2CCCO2)C3)cc1.
What is the InChIKey of methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate?
The InChIKey is VLMYMOTUFYTAQW-BBRMVZONSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-18(24)12-6-4-11(5-7-12)16-15-14(20-19(25)21-16)10-22(17(15)23)9-13-3-2-8-27-13/h4-7,13,16H,2-3,8-10H2,1H3,(H2,20,21,25)/t13-,16-/m0/s1.
What are the key properties of methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate?
methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate has a molecular weight of 371.39 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 42548106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).