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

C14H17N5O4 — CID 97133552

IUPAC(5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)CC[C@@H]1NC(=O)NC1=O)C2
InChIInChI=1S/C14H17N5O4/c1-7-15-10-6-19(5-8(10)13(22)18(7)2)11(20)4-3-9-12(21)17-14(23)16-9/h9H,3-6H2,1-2H3,(H2,16,17,21,23)/t9-/m0/s1
InChIKeyROPNNUINAHXQNM-VIFPVBQESA-N
MW319.32 g/mol
LogP-1.08
Rot. Bonds3

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

(5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 97133552) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione
PubChem CID97133552
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name(5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)CC[C@@H]1NC(=O)NC1=O)C2
InChIInChI=1S/C14H17N5O4/c1-7-15-10-6-19(5-8(10)13(22)18(7)2)11(20)4-3-9-12(21)17-14(23)16-9/h9H,3-6H2,1-2H3,(H2,16,17,21,23)/t9-/m0/s1
InChIKeyROPNNUINAHXQNM-VIFPVBQESA-N
XLogP-1.08
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 99928194
(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-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-2,4-imidazolidinedione
CID 136249146
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
(5S)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 136848747
(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 136848748
5-[2-(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 136993240
(5S)-5-[2-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 137048596

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione?
The IUPAC name of (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) is (5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione is Cc1nc2c(c(=O)n1C)CN(C(=O)CC[C@@H]1NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione?
The InChIKey is ROPNNUINAHXQNM-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N5O4/c1-7-15-10-6-19(5-8(10)13(22)18(7)2)11(20)4-3-9-12(21)17-14(23)16-9/h9H,3-6H2,1-2H3,(H2,16,17,21,23)/t9-/m0/s1.
What are the key properties of (5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione?
(5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 319.32 g/mol, XLogP of -1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 97133552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).