2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide

C17H22N4O4S — CID 91767713

IUPAC2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)c(=O)n1
InChIInChI=1S/C17H22N4O4S/c1-11-5-12(2)21(17(23)19-11)6-16(22)20-14-3-4-24-8-15(14)25-7-13-9-26-10-18-13/h5,9-10,14-15H,3-4,6-8H2,1-2H3,(H,20,22)/t14-,15-/m1/s1
InChIKeySGWVGEAJJGNVSR-HUUCEWRRSA-N
MW378.45 g/mol
LogP0.81
Rot. Bonds6

About 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide

2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide (PubChem CID 91767713) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
PubChem CID91767713
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)c(=O)n1
InChIInChI=1S/C17H22N4O4S/c1-11-5-12(2)21(17(23)19-11)6-16(22)20-14-3-4-24-8-15(14)25-7-13-9-26-10-18-13/h5,9-10,14-15H,3-4,6-8H2,1-2H3,(H,20,22)/t14-,15-/m1/s1
InChIKeySGWVGEAJJGNVSR-HUUCEWRRSA-N
XLogP0.81
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
The IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide (CID 91767713) is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide.
What is the SMILES notation for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
The canonical SMILES for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide is Cc1cc(C)n(CC(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)c(=O)n1.
What is the InChIKey of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
The InChIKey is SGWVGEAJJGNVSR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-11-5-12(2)21(17(23)19-11)6-16(22)20-14-3-4-24-8-15(14)25-7-13-9-26-10-18-13/h5,9-10,14-15H,3-4,6-8H2,1-2H3,(H,20,22)/t14-,15-/m1/s1.
What are the key properties of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide has a molecular weight of 378.45 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide is sourced from PubChem (CID 91767713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).