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

C15H19N5O2S — CID 2930355

IUPAC(5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)N1C(=O)/C(=C\c2cnc(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)/b11-6-
InChIKeyJJUQHRUOILKLQQ-WDZFZDKYSA-N
MW333.42 g/mol
LogP0.97
Rot. Bonds4

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

(5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2930355) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is (5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2930355
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name(5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)N1C(=O)/C(=C\c2cnc(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)/b11-6-
InChIKeyJJUQHRUOILKLQQ-WDZFZDKYSA-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

C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 15
CID 5330201
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 16
CID 5330202
1-cyclohexyl-5-{[2-(methylthio)-5-pyrimidinyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 885031
2-[[1-(2-Methylpropanoyl)piperidin-4-yl]amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 118146819
N-ethyl-4-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]piperidine-1-carboxamide
CID 118146871
4-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 118146872
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 14
CID 5330200
1-allyl-5-{[2-(methylthio)-5-pyrimidinyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 885231
1-butyl-5-{[2-(methylthio)-5-pyrimidinyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2205900
US10233188, Example 23
CID 134247567
US10233188, Example 25
CID 134247697
1-methyl-5-{[2-(methylthio)-5-pyrimidinyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2209680

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2930355) is (5Z)-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 (5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-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(=C\c2cnc(N(C)C)nc2)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JJUQHRUOILKLQQ-WDZFZDKYSA-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)/b11-6-.
What are the key properties of (5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-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 (5Z)-1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2930355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).