(4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C25H25N3O6 — CID 93115656

IUPAC(4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@H](c2cc(OC)cc(OC)c2)C2=C1CN(Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C25H25N3O6/c1-4-7-28-19-13-27(12-15-5-6-20-21(8-15)34-14-33-20)24(29)22(19)23(26-25(28)30)16-9-17(31-2)11-18(10-16)32-3/h4-6,8-11,23H,1,7,12-14H2,2-3H3,(H,26,30)/t23-/m1/s1
InChIKeyYLMFLZDAIRQMMF-HSZRJFAPSA-N
MW463.49 g/mol
LogP2.98
Rot. Bonds7

About (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93115656) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID93115656
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@H](c2cc(OC)cc(OC)c2)C2=C1CN(Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C25H25N3O6/c1-4-7-28-19-13-27(12-15-5-6-20-21(8-15)34-14-33-20)24(29)22(19)23(26-25(28)30)16-9-17(31-2)11-18(10-16)32-3/h4-6,8-11,23H,1,7,12-14H2,2-3H3,(H,26,30)/t23-/m1/s1
InChIKeyYLMFLZDAIRQMMF-HSZRJFAPSA-N
XLogP2.98
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(3,5-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115659
(4R)-4-(3,5-dimethoxyphenyl)-6-(2-phenylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115652
4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3911190
(4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 92951556
6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789208
4-(4-methoxyphenyl)-6-(2-morpholin-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790547
(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7201662
6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790599
6-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5045825
(4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115621
(4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93116654
6-(2-methylpropyl)-4-phenyl-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24712350

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93115656) is (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@H](c2cc(OC)cc(OC)c2)C2=C1CN(Cc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is YLMFLZDAIRQMMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-4-7-28-19-13-27(12-15-5-6-20-21(8-15)34-14-33-20)24(29)22(19)23(26-25(28)30)16-9-17(31-2)11-18(10-16)32-3/h4-6,8-11,23H,1,7,12-14H2,2-3H3,(H,26,30)/t23-/m1/s1.
What are the key properties of (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 463.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93115656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).