2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide

C21H27N5O5 — CID 54639627

IUPAC2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESCOc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1
InChIInChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18-,19-/m1/s1
InChIKeyUTNFYOAWBFBPFR-GUDVDZBRSA-N
MW429.48 g/mol
LogP1.22
Rot. Bonds8

About 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide

2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 54639627) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
PubChem CID54639627
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESCOc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1
InChIInChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18-,19-/m1/s1
InChIKeyUTNFYOAWBFBPFR-GUDVDZBRSA-N
XLogP1.22
TPSA134.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
CID 54645010
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54642650
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
CID 54640759
2-[(2R,5S,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 54643280
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54641804
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide
CID 54641899
2-[(2R,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54639244
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54644273
N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644952
N-(cyclohexylmethyl)-2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644951
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 54640099
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide (CID 54639627) is 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide is COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1.
What is the InChIKey of 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The InChIKey is UTNFYOAWBFBPFR-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18-,19-/m1/s1.
What are the key properties of 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 429.48 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 54639627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).