(5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

C16H21N5O4 — CID 99928194

IUPAC(5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
SMILESCCCN1C(=O)N[C@@H](CC(=O)N2Cc3nc(C)n(C)c(=O)c3C2)C1=O
InChIInChI=1S/C16H21N5O4/c1-4-5-21-15(24)11(18-16(21)25)6-13(22)20-7-10-12(8-20)17-9(2)19(3)14(10)23/h11H,4-8H2,1-3H3,(H,18,25)/t11-/m0/s1
InChIKeyPAZVOTUTAFTUCQ-NSHDSACASA-N
MW347.38 g/mol
LogP-0.35
Rot. Bonds4

About (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

(5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione (PubChem CID 99928194) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
PubChem CID99928194
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name(5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
SMILESCCCN1C(=O)N[C@@H](CC(=O)N2Cc3nc(C)n(C)c(=O)c3C2)C1=O
InChIInChI=1S/C16H21N5O4/c1-4-5-21-15(24)11(18-16(21)25)6-13(22)20-7-10-12(8-20)17-9(2)19(3)14(10)23/h11H,4-8H2,1-3H3,(H,18,25)/t11-/m0/s1
InChIKeyPAZVOTUTAFTUCQ-NSHDSACASA-N
XLogP-0.35
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione with MolForge

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Related Compounds

3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]propanamide
CID 136454548
5-[3-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-2,4-imidazolidinedione
CID 70748973
5-[2-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 77080398
(5R)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97133551
(5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97133552
(5R)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 99928195
3-[2-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 118780336
3-(1-(2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)acetyl)pyrrolidin-3-yl)imidazolidine-2,4-dione
CID 121159975
3-[2-(2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-2,4-imidazolidinedione
CID 136249146
3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-1-methylpyrrolidine-2,5-dione
CID 136274933
5-[2-(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 136282714
5-[2-(2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 136661779

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione (CID 99928194) is (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione is CCCN1C(=O)N[C@@H](CC(=O)N2Cc3nc(C)n(C)c(=O)c3C2)C1=O.
What is the InChIKey of (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione?
The InChIKey is PAZVOTUTAFTUCQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5O4/c1-4-5-21-15(24)11(18-16(21)25)6-13(22)20-7-10-12(8-20)17-9(2)19(3)14(10)23/h11H,4-8H2,1-3H3,(H,18,25)/t11-/m0/s1.
What are the key properties of (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione?
(5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione has a molecular weight of 347.38 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione is sourced from PubChem (CID 99928194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).