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

C18H31N5O2 — CID 58164572

IUPAC3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESC[C@@H](CCCCn1c(=O)c2c(n(C)c1=O)N=C(CN(C)C)C2)N(C)C
InChIInChI=1S/C18H31N5O2/c1-13(21(4)5)9-7-8-10-23-17(24)15-11-14(12-20(2)3)19-16(15)22(6)18(23)25/h13H,7-12H2,1-6H3/t13-/m0/s1
InChIKeyBKRPMZLEQMCXDX-ZDUSSCGKSA-N
MW349.48 g/mol
LogP0.86
Rot. Bonds8

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

3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58164572) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58164572
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESC[C@@H](CCCCn1c(=O)c2c(n(C)c1=O)N=C(CN(C)C)C2)N(C)C
InChIInChI=1S/C18H31N5O2/c1-13(21(4)5)9-7-8-10-23-17(24)15-11-14(12-20(2)3)19-16(15)22(6)18(23)25/h13H,7-12H2,1-6H3/t13-/m0/s1
InChIKeyBKRPMZLEQMCXDX-ZDUSSCGKSA-N
XLogP0.86
TPSA62.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58164572) is 3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is C[C@@H](CCCCn1c(=O)c2c(n(C)c1=O)N=C(CN(C)C)C2)N(C)C.
What is the InChIKey of 3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BKRPMZLEQMCXDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-13(21(4)5)9-7-8-10-23-17(24)15-11-14(12-20(2)3)19-16(15)22(6)18(23)25/h13H,7-12H2,1-6H3/t13-/m0/s1.
What are the key properties of 3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 349.48 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-(dimethylamino)hexyl]-6-[(dimethylamino)methyl]-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58164572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).