6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione

C12H10N4O2S — CID 10659920

IUPAC6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione
SMILESC#CCn1c(=O)[nH]c(N)c(/N=C/c2cccs2)c1=O
InChIInChI=1S/C12H10N4O2S/c1-2-5-16-11(17)9(10(13)15-12(16)18)14-7-8-4-3-6-19-8/h1,3-4,6-7H,5,13H2,(H,15,18)/b14-7+
InChIKeyHVBLKSRDAUFHMS-VGOFMYFVSA-N
MW274.31 g/mol
LogP0.56
Rot. Bonds3

About 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione

6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione (PubChem CID 10659920) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione
PubChem CID10659920
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione
SMILESC#CCn1c(=O)[nH]c(N)c(/N=C/c2cccs2)c1=O
InChIInChI=1S/C12H10N4O2S/c1-2-5-16-11(17)9(10(13)15-12(16)18)14-7-8-4-3-6-19-8/h1,3-4,6-7H,5,13H2,(H,15,18)/b14-7+
InChIKeyHVBLKSRDAUFHMS-VGOFMYFVSA-N
XLogP0.56
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione (CID 10659920) is 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione is C#CCn1c(=O)[nH]c(N)c(/N=C/c2cccs2)c1=O.
What is the InChIKey of 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione?
The InChIKey is HVBLKSRDAUFHMS-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-2-5-16-11(17)9(10(13)15-12(16)18)14-7-8-4-3-6-19-8/h1,3-4,6-7H,5,13H2,(H,15,18)/b14-7+.
What are the key properties of 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione?
6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione has a molecular weight of 274.31 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10659920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).