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

C22H31N5OS3 — CID 13137367

IUPAC5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc(CN(C)C)s3)c(=O)[nH]2)s1
InChIInChI=1S/C22H31N5OS3/c1-26(2)13-18-6-5-17(30-18)11-16-12-24-22(25-21(16)28)23-9-10-29-15-20-8-7-19(31-20)14-27(3)4/h5-8,12H,9-11,13-15H2,1-4H3,(H2,23,24,25,28)
InChIKeyKGNQSLNIONIULI-UHFFFAOYSA-N
MW477.73 g/mol
LogP3.95
Rot. Bonds12

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

5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 13137367) has the molecular formula C22H31N5OS3 and a molecular weight of 477.73 g/mol. Its IUPAC name is 5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID13137367
Molecular FormulaC22H31N5OS3
Molecular Weight477.73 g/mol
Exact Mass477.17
IUPAC Name5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc(CN(C)C)s3)c(=O)[nH]2)s1
InChIInChI=1S/C22H31N5OS3/c1-26(2)13-18-6-5-17(30-18)11-16-12-24-22(25-21(16)28)23-9-10-29-15-20-8-7-19(31-20)14-27(3)4/h5-8,12H,9-11,13-15H2,1-4H3,(H2,23,24,25,28)
InChIKeyKGNQSLNIONIULI-UHFFFAOYSA-N
XLogP3.95
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.73
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 13137367) is 5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is CN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc(CN(C)C)s3)c(=O)[nH]2)s1.
What is the InChIKey of 5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is KGNQSLNIONIULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS3/c1-26(2)13-18-6-5-17(30-18)11-16-12-24-22(25-21(16)28)23-9-10-29-15-20-8-7-19(31-20)14-27(3)4/h5-8,12H,9-11,13-15H2,1-4H3,(H2,23,24,25,28).
What are the key properties of 5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 477.73 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 13137367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).