2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine

C27H31N5O6S — CID 160972851

About 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine

2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine (PubChem CID 160972851) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine
• PubChem CID: 160972851
• Molecular Formula: C27H31N5O6S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.20
• IUPAC Name: 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine
• SMILES: C=CCO[C@H](c1ncc(C)cn1)[C@@H](C)S(=O)(=O)Cc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C27H31N5O6S/c1-7-13-37-25(26-28-14-17(2)15-29-26)19(4)39(33,34)16-23-30-31-27(22-12-11-18(3)38-22)32(23)24-20(35-5)9-8-10-21(24)36-6/h7-12,14-15,19,25H,1,13,16H2,2-6H3/t19-,25+/m1/s1
• InChIKey: MVHUETKVWRCUPP-CLOONOSVSA-N
• XLogP: 4.20
• TPSA: 131.46 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine?

The IUPAC name of 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine (CID 160972851) is 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine.

What is the SMILES notation for 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine?

The canonical SMILES for 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine is C=CCO[C@H](c1ncc(C)cn1)[C@@H](C)S(=O)(=O)Cc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC.

What is the InChIKey of 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine?

The InChIKey is MVHUETKVWRCUPP-CLOONOSVSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-7-13-37-25(26-28-14-17(2)15-29-26)19(4)39(33,34)16-23-30-31-27(22-12-11-18(3)38-22)32(23)24-20(35-5)9-8-10-21(24)36-6/h7-12,14-15,19,25H,1,13,16H2,2-6H3/t19-,25+/m1/s1.

What are the key properties of 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine?

2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine has a molecular weight of 553.64 g/mol, XLogP of 4.20, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine is sourced from PubChem (CID 160972851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).