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

C22H29N3O2 — CID 7232057

IUPAC(4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@@H](c2cc(C)c(C)cc2C)C2=C1CN(CCCC)C2=O
InChIInChI=1S/C22H29N3O2/c1-6-8-10-24-13-18-19(21(24)26)20(23-22(27)25(18)9-7-2)17-12-15(4)14(3)11-16(17)5/h7,11-12,20H,2,6,8-10,13H2,1,3-5H3,(H,23,27)/t20-/m0/s1
InChIKeyXMMWIFDCLHHWQK-FQEVSTJZSA-N
MW367.49 g/mol
LogP3.76
Rot. Bonds6

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

(4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7232057) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7232057
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@@H](c2cc(C)c(C)cc2C)C2=C1CN(CCCC)C2=O
InChIInChI=1S/C22H29N3O2/c1-6-8-10-24-13-18-19(21(24)26)20(23-22(27)25(18)9-7-2)17-12-15(4)14(3)11-16(17)5/h7,11-12,20H,2,6,8-10,13H2,1,3-5H3,(H,23,27)/t20-/m0/s1
InChIKeyXMMWIFDCLHHWQK-FQEVSTJZSA-N
XLogP3.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (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) is (4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cc(C)c(C)cc2C)C2=C1CN(CCCC)C2=O.
What is the InChIKey of (4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is XMMWIFDCLHHWQK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-6-8-10-24-13-18-19(21(24)26)20(23-22(27)25(18)9-7-2)17-12-15(4)14(3)11-16(17)5/h7,11-12,20H,2,6,8-10,13H2,1,3-5H3,(H,23,27)/t20-/m0/s1.
What are the key properties of (4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 367.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-butyl-1-prop-2-enyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7232057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).