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

C20H23N3O4 — CID 7201650

IUPAC(4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1CC2=C(C1=O)[C@H](c1cc(OC)cc(OC)c1)NC(=O)N2CC=C
InChIInChI=1S/C20H23N3O4/c1-5-7-22-12-16-17(19(22)24)18(21-20(25)23(16)8-6-2)13-9-14(26-3)11-15(10-13)27-4/h5-6,9-11,18H,1-2,7-8,12H2,3-4H3,(H,21,25)/t18-/m0/s1
InChIKeyYFJOSUJKHFQJHO-SFHVURJKSA-N
MW369.42 g/mol
LogP2.24
Rot. Bonds7

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

(4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7201650) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7201650
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1CC2=C(C1=O)[C@H](c1cc(OC)cc(OC)c1)NC(=O)N2CC=C
InChIInChI=1S/C20H23N3O4/c1-5-7-22-12-16-17(19(22)24)18(21-20(25)23(16)8-6-2)13-9-14(26-3)11-15(10-13)27-4/h5-6,9-11,18H,1-2,7-8,12H2,3-4H3,(H,21,25)/t18-/m0/s1
InChIKeyYFJOSUJKHFQJHO-SFHVURJKSA-N
XLogP2.24
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7201650) is (4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1CC2=C(C1=O)[C@H](c1cc(OC)cc(OC)c1)NC(=O)N2CC=C.
What is the InChIKey of (4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is YFJOSUJKHFQJHO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-5-7-22-12-16-17(19(22)24)18(21-20(25)23(16)8-6-2)13-9-14(26-3)11-15(10-13)27-4/h5-6,9-11,18H,1-2,7-8,12H2,3-4H3,(H,21,25)/t18-/m0/s1.
What are the key properties of (4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 369.42 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7201650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).