6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide

C20H23N5O5 — CID 89156818

About 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide

6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 89156818) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
• PubChem CID: 89156818
• Molecular Formula: C20H23N5O5
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.17
• IUPAC Name: 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
• SMILES: Cc1nc(C(=O)NCc2ccncc2)cc(C2=NO[C@H]([C@H]3CO[C@H](CO)CO3)C2)n1
• InChI: InChI=1S/C20H23N5O5/c1-12-23-15(6-17(24-12)20(27)22-8-13-2-4-21-5-3-13)16-7-18(30-25-16)19-11-28-14(9-26)10-29-19/h2-6,14,18-19,26H,7-11H2,1H3,(H,22,27)/t14-,18+,19-/m1/s1
• InChIKey: WZLRVLCHCPRSGH-MDASCCDHSA-N
• XLogP: 0.38
• TPSA: 128.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?

The IUPAC name of 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide (CID 89156818) is 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccncc2)cc(C2=NO[C@H]([C@H]3CO[C@H](CO)CO3)C2)n1.

What is the InChIKey of 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?

The InChIKey is WZLRVLCHCPRSGH-MDASCCDHSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-12-23-15(6-17(24-12)20(27)22-8-13-2-4-21-5-3-13)16-7-18(30-25-16)19-11-28-14(9-26)10-29-19/h2-6,14,18-19,26H,7-11H2,1H3,(H,22,27)/t14-,18+,19-/m1/s1.

What are the key properties of 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?

6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 89156818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).