(4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H26ClN4O3+ — CID 7271515

IUPAC(4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC[NH+]1CCOCC1)C2=O
InChIInChI=1S/C21H25ClN4O3/c1-2-6-26-17-14-25(8-7-24-9-11-29-12-10-24)20(27)18(17)19(23-21(26)28)15-4-3-5-16(22)13-15/h2-5,13,19H,1,6-12,14H2,(H,23,28)/p+1/t19-/m0/s1
InChIKeyIZTFMDYQTINZRI-IBGZPJMESA-O
MW417.92 g/mol
LogP0.60
Rot. Bonds6

About (4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7271515) has the molecular formula C21H26ClN4O3+ and a molecular weight of 417.92 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7271515
Molecular FormulaC21H26ClN4O3+
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC Name(4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC[NH+]1CCOCC1)C2=O
InChIInChI=1S/C21H25ClN4O3/c1-2-6-26-17-14-25(8-7-24-9-11-29-12-10-24)20(27)18(17)19(23-21(26)28)15-4-3-5-16(22)13-15/h2-5,13,19H,1,6-12,14H2,(H,23,28)/p+1/t19-/m0/s1
InChIKeyIZTFMDYQTINZRI-IBGZPJMESA-O
XLogP0.60
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7271515) is (4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-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-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC[NH+]1CCOCC1)C2=O.
What is the InChIKey of (4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is IZTFMDYQTINZRI-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25ClN4O3/c1-2-6-26-17-14-25(8-7-24-9-11-29-12-10-24)20(27)18(17)19(23-21(26)28)15-4-3-5-16(22)13-15/h2-5,13,19H,1,6-12,14H2,(H,23,28)/p+1/t19-/m0/s1.
What are the key properties of (4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 417.92 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7271515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).