(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

C24H24FN3O4 — CID 93115659

IUPAC(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
SMILESC=CCN1C(=O)N[C@@H](c2cc(OC)cc(OC)c2)C2=C1CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C24H24FN3O4/c1-4-9-28-20-14-27(13-15-5-7-17(25)8-6-15)23(29)21(20)22(26-24(28)30)16-10-18(31-2)12-19(11-16)32-3/h4-8,10-12,22H,1,9,13-14H2,2-3H3,(H,26,30)/t22-/m0/s1
InChIKeyVOIHUNWWFQRJFD-QFIPXVFZSA-N
MW437.47 g/mol
LogP3.39
Rot. Bonds7

About (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

(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 (PubChem CID 93115659) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93115659
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name(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
SMILESC=CCN1C(=O)N[C@@H](c2cc(OC)cc(OC)c2)C2=C1CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C24H24FN3O4/c1-4-9-28-20-14-27(13-15-5-7-17(25)8-6-15)23(29)21(20)22(26-24(28)30)16-10-18(31-2)12-19(11-16)32-3/h4-8,10-12,22H,1,9,13-14H2,2-3H3,(H,26,30)/t22-/m0/s1
InChIKeyVOIHUNWWFQRJFD-QFIPXVFZSA-N
XLogP3.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7201662
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
(4R)-6-[(4-fluorophenyl)methyl]-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115599
6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4604039
(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
4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3589147
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)-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
6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790599

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C(=O)N[C@@H](c2cc(OC)cc(OC)c2)C2=C1CN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of (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?
The InChIKey is VOIHUNWWFQRJFD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-4-9-28-20-14-27(13-15-5-7-17(25)8-6-15)23(29)21(20)22(26-24(28)30)16-10-18(31-2)12-19(11-16)32-3/h4-8,10-12,22H,1,9,13-14H2,2-3H3,(H,26,30)/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.47 g/mol, XLogP of 3.39, 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)-6-[(4-fluorophenyl)methyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93115659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).