2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate

C9H15N3O5S — CID 19045207

IUPAC2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate
SMILESCn1c(NCCOS(C)(=O)=O)cc(=O)n(C)c1=O
InChIInChI=1S/C9H15N3O5S/c1-11-7(6-8(13)12(2)9(11)14)10-4-5-17-18(3,15)16/h6,10H,4-5H2,1-3H3
InChIKeyPAERIHQAKAUXOT-UHFFFAOYSA-N
MW277.30 g/mol
LogP-1.53
Rot. Bonds5

About 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate

2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate (PubChem CID 19045207) has the molecular formula C9H15N3O5S and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate
PubChem CID19045207
Molecular FormulaC9H15N3O5S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Name2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate
SMILESCn1c(NCCOS(C)(=O)=O)cc(=O)n(C)c1=O
InChIInChI=1S/C9H15N3O5S/c1-11-7(6-8(13)12(2)9(11)14)10-4-5-17-18(3,15)16/h6,10H,4-5H2,1-3H3
InChIKeyPAERIHQAKAUXOT-UHFFFAOYSA-N
XLogP-1.53
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate (CID 19045207) is 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate is Cn1c(NCCOS(C)(=O)=O)cc(=O)n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate?
The InChIKey is PAERIHQAKAUXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O5S/c1-11-7(6-8(13)12(2)9(11)14)10-4-5-17-18(3,15)16/h6,10H,4-5H2,1-3H3.
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate?
2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate has a molecular weight of 277.30 g/mol, XLogP of -1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl methanesulfonate is sourced from PubChem (CID 19045207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).