1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H19N5O2S — CID 3875155

IUPAC1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)N1C(=O)C(=Cc2cnc(N(C)C)nc2)C(=O)NC1=S
InChIInChI=1S/C15H19N5O2S/c1-5-9(2)20-13(22)11(12(21)18-15(20)23)6-10-7-16-14(17-8-10)19(3)4/h6-9H,5H2,1-4H3,(H,18,21,23)
InChIKeyJJUQHRUOILKLQQ-UHFFFAOYSA-N
MW333.42 g/mol
LogP0.97
Rot. Bonds4

About 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3875155) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3875155
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)N1C(=O)C(=Cc2cnc(N(C)C)nc2)C(=O)NC1=S
InChIInChI=1S/C15H19N5O2S/c1-5-9(2)20-13(22)11(12(21)18-15(20)23)6-10-7-16-14(17-8-10)19(3)4/h6-9H,5H2,1-4H3,(H,18,21,23)
InChIKeyJJUQHRUOILKLQQ-UHFFFAOYSA-N
XLogP0.97
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2177474
N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide
CID 171376450
N-[4-[[5-[(E)-[1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 40818029
N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 3715762
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40623736
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209660
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248324
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6962405
(5Z)-1-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6991632
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3412447
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237884

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3875155) is 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC(C)N1C(=O)C(=Cc2cnc(N(C)C)nc2)C(=O)NC1=S.
What is the InChIKey of 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JJUQHRUOILKLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-5-9(2)20-13(22)11(12(21)18-15(20)23)6-10-7-16-14(17-8-10)19(3)4/h6-9H,5H2,1-4H3,(H,18,21,23).
What are the key properties of 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 333.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3875155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).