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

C11H14ClN3O3S — CID 58117639

IUPAC2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1(=O)CCc2nc(Cl)nc(NC3CCOCC3)c21
InChIInChI=1S/C11H14ClN3O3S/c12-11-14-8-3-6-19(16,17)9(8)10(15-11)13-7-1-4-18-5-2-7/h7H,1-6H2,(H,13,14,15)
InChIKeyUOIMDWHVFSNGDS-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.05
Rot. Bonds2

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

2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117639) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117639
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1(=O)CCc2nc(Cl)nc(NC3CCOCC3)c21
InChIInChI=1S/C11H14ClN3O3S/c12-11-14-8-3-6-19(16,17)9(8)10(15-11)13-7-1-4-18-5-2-7/h7H,1-6H2,(H,13,14,15)
InChIKeyUOIMDWHVFSNGDS-UHFFFAOYSA-N
XLogP1.05
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117639) is 2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1(=O)CCc2nc(Cl)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is UOIMDWHVFSNGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c12-11-14-8-3-6-19(16,17)9(8)10(15-11)13-7-1-4-18-5-2-7/h7H,1-6H2,(H,13,14,15).
What are the key properties of 2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 303.77 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).