2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine

C9H11ClFN3O2S — CID 81039975

IUPAC2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine
SMILESO=S1(=O)CCCC1CNc1nc(Cl)ncc1F
InChIInChI=1S/C9H11ClFN3O2S/c10-9-13-5-7(11)8(14-9)12-4-6-2-1-3-17(6,15)16/h5-6H,1-4H2,(H,12,13,14)
InChIKeyDLVXJMSNORDKQQ-UHFFFAOYSA-N
MW279.72 g/mol
LogP1.26
Rot. Bonds3

About 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine

2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine (PubChem CID 81039975) has the molecular formula C9H11ClFN3O2S and a molecular weight of 279.72 g/mol. Its IUPAC name is 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine
PubChem CID81039975
Molecular FormulaC9H11ClFN3O2S
Molecular Weight279.72 g/mol
Exact Mass279.02
IUPAC Name2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine
SMILESO=S1(=O)CCCC1CNc1nc(Cl)ncc1F
InChIInChI=1S/C9H11ClFN3O2S/c10-9-13-5-7(11)8(14-9)12-4-6-2-1-3-17(6,15)16/h5-6H,1-4H2,(H,12,13,14)
InChIKeyDLVXJMSNORDKQQ-UHFFFAOYSA-N
XLogP1.26
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 81046836
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043375
2-chloro-N-(cyclobutylmethyl)-5-fluoropyrimidin-4-amine
CID 79081830
[2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methanol
CID 79076621
2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine
CID 79080718
6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine
CID 81039361
6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 81047139
2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine
CID 79080521
6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine
CID 81040903
2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine
CID 81042385
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine
CID 103780257
2-chloro-N-cyclohexyl-5-fluoropyrimidin-4-amine
CID 3573094

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine (CID 81039975) is 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine is O=S1(=O)CCCC1CNc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine?
The InChIKey is DLVXJMSNORDKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O2S/c10-9-13-5-7(11)8(14-9)12-4-6-2-1-3-17(6,15)16/h5-6H,1-4H2,(H,12,13,14).
What are the key properties of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine?
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine has a molecular weight of 279.72 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 81039975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).