6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C19H25N3O2S — CID 3928550

IUPAC6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccsc2)C2=C1CN(CCCCCC)C2=O
InChIInChI=1S/C19H25N3O2S/c1-3-5-6-7-10-21-12-15-16(18(21)23)17(14-8-11-25-13-14)20-19(24)22(15)9-4-2/h4,8,11,13,17H,2-3,5-7,9-10,12H2,1H3,(H,20,24)
InChIKeyNLDRHVABRFHRPW-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.68
Rot. Bonds8

About 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 3928550) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID3928550
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccsc2)C2=C1CN(CCCCCC)C2=O
InChIInChI=1S/C19H25N3O2S/c1-3-5-6-7-10-21-12-15-16(18(21)23)17(14-8-11-25-13-14)20-19(24)22(15)9-4-2/h4,8,11,13,17H,2-3,5-7,9-10,12H2,1H3,(H,20,24)
InChIKeyNLDRHVABRFHRPW-UHFFFAOYSA-N
XLogP3.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-pentyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3877646
(4S)-6-pentyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7283063
(4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7271062
(4R)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112745
(4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112746
6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3877833
(4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7232057
2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 42873721
(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
6-(2-methylpropyl)-4-phenyl-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24712350
4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5175083
6-(3-methoxypropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3577229

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 3928550) is 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccsc2)C2=C1CN(CCCCCC)C2=O.
What is the InChIKey of 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is NLDRHVABRFHRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-3-5-6-7-10-21-12-15-16(18(21)23)17(14-8-11-25-13-14)20-19(24)22(15)9-4-2/h4,8,11,13,17H,2-3,5-7,9-10,12H2,1H3,(H,20,24).
What are the key properties of 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 359.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 3928550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).