5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C15H23N5OS2 — CID 21292028

IUPAC5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1cc(CSCCNc2ncc(N)c(=O)[nH]2)sc1CN(C)C
InChIInChI=1S/C15H23N5OS2/c1-10-6-11(23-13(10)8-20(2)3)9-22-5-4-17-15-18-7-12(16)14(21)19-15/h6-7H,4-5,8-9,16H2,1-3H3,(H2,17,18,19,21)
InChIKeyWCHDKZQLZFTXAJ-UHFFFAOYSA-N
MW353.52 g/mol
LogP2.13
Rot. Bonds8

About 5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 21292028) has the molecular formula C15H23N5OS2 and a molecular weight of 353.52 g/mol. Its IUPAC name is 5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID21292028
Molecular FormulaC15H23N5OS2
Molecular Weight353.52 g/mol
Exact Mass353.13
IUPAC Name5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1cc(CSCCNc2ncc(N)c(=O)[nH]2)sc1CN(C)C
InChIInChI=1S/C15H23N5OS2/c1-10-6-11(23-13(10)8-20(2)3)9-22-5-4-17-15-18-7-12(16)14(21)19-15/h6-7H,4-5,8-9,16H2,1-3H3,(H2,17,18,19,21)
InChIKeyWCHDKZQLZFTXAJ-UHFFFAOYSA-N
XLogP2.13
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
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 5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 21292028) is 5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is Cc1cc(CSCCNc2ncc(N)c(=O)[nH]2)sc1CN(C)C.
What is the InChIKey of 5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is WCHDKZQLZFTXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS2/c1-10-6-11(23-13(10)8-20(2)3)9-22-5-4-17-15-18-7-12(16)14(21)19-15/h6-7H,4-5,8-9,16H2,1-3H3,(H2,17,18,19,21).
What are the key properties of 5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-amino-2-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 353.52 g/mol, XLogP of 2.13, 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]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 21292028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).