3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C18H30N4O2 — CID 58164552

IUPAC3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCC1=Nc2c(c(=O)n(CCCC[C@H](C)N(C)C)c(=O)n2C)C1
InChIInChI=1S/C18H30N4O2/c1-6-9-14-12-15-16(19-14)21(5)18(24)22(17(15)23)11-8-7-10-13(2)20(3)4/h13H,6-12H2,1-5H3/t13-/m0/s1
InChIKeyTVKXIWUZVGEOPF-ZDUSSCGKSA-N
MW334.46 g/mol
LogP2.10
Rot. Bonds8

About 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58164552) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58164552
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCC1=Nc2c(c(=O)n(CCCC[C@H](C)N(C)C)c(=O)n2C)C1
InChIInChI=1S/C18H30N4O2/c1-6-9-14-12-15-16(19-14)21(5)18(24)22(17(15)23)11-8-7-10-13(2)20(3)4/h13H,6-12H2,1-5H3/t13-/m0/s1
InChIKeyTVKXIWUZVGEOPF-ZDUSSCGKSA-N
XLogP2.10
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Imino-1,3-dimethyl-5-(pyrrolidin-2-ylidene)-5,6-dihydropyrimidine-2,4(1h,3h)-dione
CID 46186631
(2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile
CID 58164553
3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58164565
3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58164567
3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58164572
(2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile
CID 58164575
3-[(5S)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58164577
1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58187459
1,3-Diethyl-7-methyl-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 91588769
1,3,6-trimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 148691244
1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 159080094
6-heptyl-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 160109611

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58164552) is 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCC1=Nc2c(c(=O)n(CCCC[C@H](C)N(C)C)c(=O)n2C)C1.
What is the InChIKey of 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is TVKXIWUZVGEOPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-6-9-14-12-15-16(19-14)21(5)18(24)22(17(15)23)11-8-7-10-13(2)20(3)4/h13H,6-12H2,1-5H3/t13-/m0/s1.
What are the key properties of 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 334.46 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58164552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).