5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol

C19H30ClN7O3 — CID 171661090

About 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol

5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol (PubChem CID 171661090) has the molecular formula C19H30ClN7O3 and a molecular weight of 439.95 g/mol. Its IUPAC name is 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol.

Molecular Properties

• Compound Name: 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol
• PubChem CID: 171661090
• Molecular Formula: C19H30ClN7O3
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.21
• IUPAC Name: 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol
• SMILES: COC1(c2nnc(-c3nc(N)ncc3Cl)n2C)CCN(C)CC1.OC1CCCOC1
• InChI: InChI=1S/C14H20ClN7O.C5H10O2/c1-21-6-4-14(23-3,5-7-21)12-20-19-11(22(12)2)10-9(15)8-17-13(16)18-10;6-5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H2,16,17,18);5-6H,1-4H2
• InChIKey: ZLYPVKCEHCNOPC-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol?

The IUPAC name of 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol (CID 171661090) is 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol.

What is the SMILES notation for 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol?

The canonical SMILES for 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol is COC1(c2nnc(-c3nc(N)ncc3Cl)n2C)CCN(C)CC1.OC1CCCOC1.

What is the InChIKey of 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol?

The InChIKey is ZLYPVKCEHCNOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN7O.C5H10O2/c1-21-6-4-14(23-3,5-7-21)12-20-19-11(22(12)2)10-9(15)8-17-13(16)18-10;6-5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H2,16,17,18);5-6H,1-4H2.

What are the key properties of 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol?

5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol has a molecular weight of 439.95 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[5-(4-methoxy-1-methylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine;oxan-3-ol is sourced from PubChem (CID 171661090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).