2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite

C12H20ClN3O2 — CID 139800773

IUPAC2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite
SMILESCCCCNc1nc(C)c(CCOCl)c(=O)n1C
InChIInChI=1S/C12H20ClN3O2/c1-4-5-7-14-12-15-9(2)10(6-8-18-13)11(17)16(12)3/h4-8H2,1-3H3,(H,14,15)
InChIKeyFKUCJJUPTFAFNP-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.01
Rot. Bonds7

About 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite

2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite (PubChem CID 139800773) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite.

Molecular Properties

Compound Name2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite
PubChem CID139800773
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite
SMILESCCCCNc1nc(C)c(CCOCl)c(=O)n1C
InChIInChI=1S/C12H20ClN3O2/c1-4-5-7-14-12-15-9(2)10(6-8-18-13)11(17)16(12)3/h4-8H2,1-3H3,(H,14,15)
InChIKeyFKUCJJUPTFAFNP-UHFFFAOYSA-N
XLogP2.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Hydroxyethyl)-6-methyl-2-(methylamino)-3-(2-oxopropyl)pyrimidin-4-one
CID 19100867
3-Ethyl-5-(2-hydroxyethyl)-6-methyl-2-(methylamino)pyrimidin-4-one
CID 19100868
5-(2-Hydroxyethyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one
CID 19100898
5-(2-Hydroxyethyl)-3,6-dimethyl-2-(propylamino)pyrimidin-4-one
CID 19100903
2-amino-5-(2-hydroxyethyl)-3,6-dimethyl-4(3H)-pyrimidinone
CID 19100928
2-(2-Ethoxyethylamino)-5-(2-hydroxyethyl)-3,6-dimethylpyrimidin-4-one
CID 20061459
6-Tert-butyl-5-ethyl-2-(2-hydroxyethylamino)-3-methylpyrimidin-4-one
CID 71110306
2-(2-ethoxyethylamino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135621415
5-(2-hydroxyethyl)-4-methyl-2-(methylamino)-1H-pyrimidin-6-one
CID 135736974
5-(2-hydroxyethyl)-4-methyl-2-(propylamino)-1H-pyrimidin-6-one
CID 135736975
2-dimethylamino-5-(2-hydroxyethyl)-6-methyl-4(3H)-pyrimidinone
CID 135736976
2-Amino-5-(2-methoxyethyl)-6-methylpyrimidine-4-ol
CID 135977872

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite?
The IUPAC name of 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite (CID 139800773) is 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite.
What is the SMILES notation for 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite?
The canonical SMILES for 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite is CCCCNc1nc(C)c(CCOCl)c(=O)n1C.
What is the InChIKey of 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite?
The InChIKey is FKUCJJUPTFAFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-4-5-7-14-12-15-9(2)10(6-8-18-13)11(17)16(12)3/h4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite?
2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite has a molecular weight of 273.76 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)-1,4-dimethyl-6-oxopyrimidin-5-yl]ethyl hypochlorite is sourced from PubChem (CID 139800773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).