2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide

About 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide

2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 54640358) has the molecular formula C20H21F2N5O4 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name	2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide
PubChem CID	54640358
Molecular Formula	C20H21F2N5O4
Molecular Weight	433.42 g/mol
Exact Mass	433.16
IUPAC Name	2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILES	O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccncn1
InChI	InChI=1S/C20H21F2N5O4/c21-12-1-3-15(22)17(7-12)27-20(30)26-16-4-2-14(31-18(16)10-28)8-19(29)24-9-13-5-6-23-11-25-13/h1-7,11,14,16,18,28H,8-10H2,(H,24,29)(H2,26,27,30)/t14-,16-,18-/m1/s1
InChIKey	MOYKFZGAGJCWIL-QGPMSJSTSA-N
XLogP	1.27
TPSA	125.47 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.42
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide?

The IUPAC name of 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide (CID 54640358) is 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide?

The canonical SMILES for 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide is O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccncn1.

What is the InChIKey of 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide?

The InChIKey is MOYKFZGAGJCWIL-QGPMSJSTSA-N. The full InChI is InChI=1S/C20H21F2N5O4/c21-12-1-3-15(22)17(7-12)27-20(30)26-16-4-2-14(31-18(16)10-28)8-19(29)24-9-13-5-6-23-11-25-13/h1-7,11,14,16,18,28H,8-10H2,(H,24,29)(H2,26,27,30)/t14-,16-,18-/m1/s1.

What are the key properties of 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide?

2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 433.42 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 54640358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).