(3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol

C17H21N3O4S — CID 46982113

IUPAC(3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCCN(Cc1ccc(Oc2ncccn2)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C17H21N3O4S/c1-2-20(15-11-25(22,23)12-16(15)21)10-13-4-6-14(7-5-13)24-17-18-8-3-9-19-17/h3-9,15-16,21H,2,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyUWUVBNKKFCBYGS-HOTGVXAUSA-N
MW363.44 g/mol
LogP1.25
Rot. Bonds6

About (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 46982113) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID46982113
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name(3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCCN(Cc1ccc(Oc2ncccn2)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C17H21N3O4S/c1-2-20(15-11-25(22,23)12-16(15)21)10-13-4-6-14(7-5-13)24-17-18-8-3-9-19-17/h3-9,15-16,21H,2,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyUWUVBNKKFCBYGS-HOTGVXAUSA-N
XLogP1.25
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol (CID 46982113) is (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol is CCN(Cc1ccc(Oc2ncccn2)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is UWUVBNKKFCBYGS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-2-20(15-11-25(22,23)12-16(15)21)10-13-4-6-14(7-5-13)24-17-18-8-3-9-19-17/h3-9,15-16,21H,2,10-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 363.44 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 46982113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).