5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C14H21N5OS2 — CID 21292032

IUPAC5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCN(C)Cc1cc(CSCCNc2ncc(N)c(=O)[nH]2)cs1
InChIInChI=1S/C14H21N5OS2/c1-19(2)7-11-5-10(9-22-11)8-21-4-3-16-14-17-6-12(15)13(20)18-14/h5-6,9H,3-4,7-8,15H2,1-2H3,(H2,16,17,18,20)
InChIKeyTYIZAFANBVAXDD-UHFFFAOYSA-N
MW339.49 g/mol
LogP1.82
Rot. Bonds8

About 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 21292032) has the molecular formula C14H21N5OS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID21292032
Molecular FormulaC14H21N5OS2
Molecular Weight339.49 g/mol
Exact Mass339.12
IUPAC Name5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCN(C)Cc1cc(CSCCNc2ncc(N)c(=O)[nH]2)cs1
InChIInChI=1S/C14H21N5OS2/c1-19(2)7-11-5-10(9-22-11)8-21-4-3-16-14-17-6-12(15)13(20)18-14/h5-6,9H,3-4,7-8,15H2,1-2H3,(H2,16,17,18,20)
InChIKeyTYIZAFANBVAXDD-UHFFFAOYSA-N
XLogP1.82
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 21292032) is 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is CN(C)Cc1cc(CSCCNc2ncc(N)c(=O)[nH]2)cs1.
What is the InChIKey of 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is TYIZAFANBVAXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS2/c1-19(2)7-11-5-10(9-22-11)8-21-4-3-16-14-17-6-12(15)13(20)18-14/h5-6,9H,3-4,7-8,15H2,1-2H3,(H2,16,17,18,20).
What are the key properties of 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 339.49 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 21292032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).