(5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C14H16N4O3S — CID 2205900

IUPAC(5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIInChI=1S/C14H16N4O3S/c1-3-4-5-18-12(20)10(11(19)17-14(18)21)6-9-7-15-13(22-2)16-8-9/h6-8H,3-5H2,1-2H3,(H,17,19,21)/b10-6-
InChIKeyDVFAGZCTJYWKDA-POHAHGRESA-N
MW320.37 g/mol
LogP1.46
Rot. Bonds5

About (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2205900) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2205900
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIInChI=1S/C14H16N4O3S/c1-3-4-5-18-12(20)10(11(19)17-14(18)21)6-9-7-15-13(22-2)16-8-9/h6-8H,3-5H2,1-2H3,(H,17,19,21)/b10-6-
InChIKeyDVFAGZCTJYWKDA-POHAHGRESA-N
XLogP1.46
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.46
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2205900) is (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O.
What is the InChIKey of (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DVFAGZCTJYWKDA-POHAHGRESA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-4-5-18-12(20)10(11(19)17-14(18)21)6-9-7-15-13(22-2)16-8-9/h6-8H,3-5H2,1-2H3,(H,17,19,21)/b10-6-.
What are the key properties of (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 320.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-butyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2205900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).