(4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H29N4O3+ — CID 7499123

IUPAC(4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CCC[NH+]2CCOCC2)C3)cc1
InChIInChI=1S/C21H28N4O3/c1-15-4-6-16(7-5-15)19-18-17(23(2)21(27)22-19)14-25(20(18)26)9-3-8-24-10-12-28-13-11-24/h4-7,19H,3,8-14H2,1-2H3,(H,22,27)/p+1/t19-/m1/s1
InChIKeyLKIMKFWYQKFWRJ-LJQANCHMSA-O
MW385.49 g/mol
LogP0.09
Rot. Bonds5

About (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7499123) has the molecular formula C21H29N4O3+ and a molecular weight of 385.49 g/mol. Its IUPAC name is (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7499123
Molecular FormulaC21H29N4O3+
Molecular Weight385.49 g/mol
Exact Mass385.22
IUPAC Name(4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CCC[NH+]2CCOCC2)C3)cc1
InChIInChI=1S/C21H28N4O3/c1-15-4-6-16(7-5-15)19-18-17(23(2)21(27)22-19)14-25(20(18)26)9-3-8-24-10-12-28-13-11-24/h4-7,19H,3,8-14H2,1-2H3,(H,22,27)/p+1/t19-/m1/s1
InChIKeyLKIMKFWYQKFWRJ-LJQANCHMSA-O
XLogP0.09
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

(4S)-1-methyl-4-(4-methylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249962
6-(2-methoxyethyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792810
(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7508314
1-methyl-6-(2-morpholin-4-ylethyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4524642
6-butyl-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796656
N-methyl-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 46075491
N-methyl-2-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 93004414
N-ethyl-N-methyl-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 42818720
(4S)-1-methyl-4-(4-propan-2-ylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7215916
1-methyl-4-(4-methylphenyl)-6-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16765132
(4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112746
(4R)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112745

Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7499123) is (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CCC[NH+]2CCOCC2)C3)cc1.
What is the InChIKey of (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is LKIMKFWYQKFWRJ-LJQANCHMSA-O. The full InChI is InChI=1S/C21H28N4O3/c1-15-4-6-16(7-5-15)19-18-17(23(2)21(27)22-19)14-25(20(18)26)9-3-8-24-10-12-28-13-11-24/h4-7,19H,3,8-14H2,1-2H3,(H,22,27)/p+1/t19-/m1/s1.
What are the key properties of (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 385.49 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7499123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).