1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea

C10H13ClFN5O5 — CID 14585715

IUPAC1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea
SMILESCOC(CNC(=O)N(CCCl)N=O)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C10H13ClFN5O5/c1-22-7(5-14-9(19)16(15-21)3-2-11)17-8(18)6(12)4-13-10(17)20/h4,7H,2-3,5H2,1H3,(H,13,20)(H,14,19)
InChIKeyHRCMBQXJXXVUMU-UHFFFAOYSA-N
MW337.70 g/mol
LogP-0.25
Rot. Bonds7

About 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea

1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea (PubChem CID 14585715) has the molecular formula C10H13ClFN5O5 and a molecular weight of 337.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea
PubChem CID14585715
Molecular FormulaC10H13ClFN5O5
Molecular Weight337.70 g/mol
Exact Mass337.06
IUPAC Name1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea
SMILESCOC(CNC(=O)N(CCCl)N=O)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C10H13ClFN5O5/c1-22-7(5-14-9(19)16(15-21)3-2-11)17-8(18)6(12)4-13-10(17)20/h4,7H,2-3,5H2,1H3,(H,13,20)(H,14,19)
InChIKeyHRCMBQXJXXVUMU-UHFFFAOYSA-N
XLogP-0.25
TPSA125.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.70
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea (CID 14585715) is 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea is COC(CNC(=O)N(CCCl)N=O)n1c(=O)[nH]cc(F)c1=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea?
The InChIKey is HRCMBQXJXXVUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN5O5/c1-22-7(5-14-9(19)16(15-21)3-2-11)17-8(18)6(12)4-13-10(17)20/h4,7H,2-3,5H2,1H3,(H,13,20)(H,14,19).
What are the key properties of 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea has a molecular weight of 337.70 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea is sourced from PubChem (CID 14585715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).