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

C16H17N3O5 — CID 42548099

IUPACmethyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1
InChIInChI=1S/C16H17N3O5/c1-24-15(22)10-4-2-9(3-5-10)13-12-11(17-16(23)18-13)8-19(6-7-20)14(12)21/h2-5,13,20H,6-8H2,1H3,(H2,17,18,23)/t13-/m0/s1
InChIKeyCTHHUAHVWJBCGL-ZDUSSCGKSA-N
MW331.33 g/mol
LogP-0.08
Rot. Bonds4

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

methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate (PubChem CID 42548099) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
PubChem CID42548099
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namemethyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1
InChIInChI=1S/C16H17N3O5/c1-24-15(22)10-4-2-9(3-5-10)13-12-11(17-16(23)18-13)8-19(6-7-20)14(12)21/h2-5,13,20H,6-8H2,1H3,(H2,17,18,23)/t13-/m0/s1
InChIKeyCTHHUAHVWJBCGL-ZDUSSCGKSA-N
XLogP-0.08
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(4-chlorophenyl)-6-(2-hydroxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387700
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
(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51492585
(4R)-6-(2-hydroxyethyl)-4-(3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51492588
(4S)-4-(4-chlorophenyl)-6-(3-hydroxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854145
4-(4-fluorophenyl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16676079
(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014627
4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955727
(4S)-6-butyl-4-(4-hydroxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854152
(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014581
(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120647
(4R)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120648

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate (CID 42548099) is methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1.
What is the InChIKey of methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate?
The InChIKey is CTHHUAHVWJBCGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-24-15(22)10-4-2-9(3-5-10)13-12-11(17-16(23)18-13)8-19(6-7-20)14(12)21/h2-5,13,20H,6-8H2,1H3,(H2,17,18,23)/t13-/m0/s1.
What are the key properties of methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate?
methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate has a molecular weight of 331.33 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 42548099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).