1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea

C15H19N5O7S2 — CID 21008136

IUPAC1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H19N5O7S2/c1-2-3-8-16-15(23)20-28(24,25)11-6-4-10(5-7-11)19-29(26,27)12-9-17-14(22)18-13(12)21/h4-7,9,19H,2-3,8H2,1H3,(H2,16,20,23)(H2,17,18,21,22)
InChIKeyVFUAOKRMDSIWDM-UHFFFAOYSA-N
MW445.48 g/mol
LogP-0.35
Rot. Bonds8

About 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea

1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea (PubChem CID 21008136) has the molecular formula C15H19N5O7S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea
PubChem CID21008136
Molecular FormulaC15H19N5O7S2
Molecular Weight445.48 g/mol
Exact Mass445.07
IUPAC Name1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H19N5O7S2/c1-2-3-8-16-15(23)20-28(24,25)11-6-4-10(5-7-11)19-29(26,27)12-9-17-14(22)18-13(12)21/h4-7,9,19H,2-3,8H2,1H3,(H2,16,20,23)(H2,17,18,21,22)
InChIKeyVFUAOKRMDSIWDM-UHFFFAOYSA-N
XLogP-0.35
TPSA187.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
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 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea (CID 21008136) is 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea?
The InChIKey is VFUAOKRMDSIWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O7S2/c1-2-3-8-16-15(23)20-28(24,25)11-6-4-10(5-7-11)19-29(26,27)12-9-17-14(22)18-13(12)21/h4-7,9,19H,2-3,8H2,1H3,(H2,16,20,23)(H2,17,18,21,22).
What are the key properties of 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea?
1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea has a molecular weight of 445.48 g/mol, XLogP of -0.35, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylurea is sourced from PubChem (CID 21008136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).