2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C9H10ClF2N3O2S — CID 114268368

IUPAC2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCN(CC(F)F)c1nc(Cl)nc2c1S(=O)(=O)CC2
InChIInChI=1S/C9H10ClF2N3O2S/c1-15(4-6(11)12)8-7-5(13-9(10)14-8)2-3-18(7,16)17/h6H,2-4H2,1H3
InChIKeyHBBKVDJGBUXWCB-UHFFFAOYSA-N
MW297.71 g/mol
LogP1.16
Rot. Bonds3

About 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 114268368) has the molecular formula C9H10ClF2N3O2S and a molecular weight of 297.71 g/mol. Its IUPAC name is 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID114268368
Molecular FormulaC9H10ClF2N3O2S
Molecular Weight297.71 g/mol
Exact Mass297.02
IUPAC Name2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCN(CC(F)F)c1nc(Cl)nc2c1S(=O)(=O)CC2
InChIInChI=1S/C9H10ClF2N3O2S/c1-15(4-6(11)12)8-7-5(13-9(10)14-8)2-3-18(7,16)17/h6H,2-4H2,1H3
InChIKeyHBBKVDJGBUXWCB-UHFFFAOYSA-N
XLogP1.16
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 114268368) is 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CN(CC(F)F)c1nc(Cl)nc2c1S(=O)(=O)CC2.
What is the InChIKey of 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is HBBKVDJGBUXWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N3O2S/c1-15(4-6(11)12)8-7-5(13-9(10)14-8)2-3-18(7,16)17/h6H,2-4H2,1H3.
What are the key properties of 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 297.71 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 114268368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).