(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

C15H19N5O4 — CID 137048596

IUPAC(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
SMILESCCCN1C(=O)N[C@@H](CC(=O)N2Cc3nc(C)[nH]c(=O)c3C2)C1=O
InChIInChI=1S/C15H19N5O4/c1-3-4-20-14(23)10(18-15(20)24)5-12(21)19-6-9-11(7-19)16-8(2)17-13(9)22/h10H,3-7H2,1-2H3,(H,18,24)(H,16,17,22)/t10-/m0/s1
InChIKeyPCHWELBXJPYLCQ-JTQLQIEISA-N
MW333.35 g/mol
LogP-0.36
Rot. Bonds4

About (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

(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 (PubChem CID 137048596) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137048596
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name(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
SMILESCCCN1C(=O)N[C@@H](CC(=O)N2Cc3nc(C)[nH]c(=O)c3C2)C1=O
InChIInChI=1S/C15H19N5O4/c1-3-4-20-14(23)10(18-15(20)24)5-12(21)19-6-9-11(7-19)16-8(2)17-13(9)22/h10H,3-7H2,1-2H3,(H,18,24)(H,16,17,22)/t10-/m0/s1
InChIKeyPCHWELBXJPYLCQ-JTQLQIEISA-N
XLogP-0.36
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 136477530
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
(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-(2,3-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1C(=O)N[C@@H](CC(=O)N2Cc3nc(C)[nH]c(=O)c3C2)C1=O.
What is the InChIKey of (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?
The InChIKey is PCHWELBXJPYLCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N5O4/c1-3-4-20-14(23)10(18-15(20)24)5-12(21)19-6-9-11(7-19)16-8(2)17-13(9)22/h10H,3-7H2,1-2H3,(H,18,24)(H,16,17,22)/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.35 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137048596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).