N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine

C31H45ClN8O5 — CID 68961435

About N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine

N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine (PubChem CID 68961435) has the molecular formula C31H45ClN8O5 and a molecular weight of 645.21 g/mol. Its IUPAC name is N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine
• PubChem CID: 68961435
• Molecular Formula: C31H45ClN8O5
• Molecular Weight: 645.21 g/mol
• Exact Mass: 644.32
• IUPAC Name: N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine
• SMILES: CCOc1cc(CN2CCC(Nc3nc(OC)cc(OC)n3)CC2)ccc1Cl.COc1cc(OC)nc(NC2CCNCC2)n1
• InChI: InChI=1S/C20H27ClN4O3.C11H18N4O2/c1-4-28-17-11-14(5-6-16(17)21)13-25-9-7-15(8-10-25)22-20-23-18(26-2)12-19(24-20)27-3;1-16-9-7-10(17-2)15-11(14-9)13-8-3-5-12-6-4-8/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,22,23,24);7-8,12H,3-6H2,1-2H3,(H,13,14,15)
• InChIKey: SVBSBPTWCDGZCB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 137.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.21
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine (CID 68961435) is N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine is CCOc1cc(CN2CCC(Nc3nc(OC)cc(OC)n3)CC2)ccc1Cl.COc1cc(OC)nc(NC2CCNCC2)n1.

What is the InChIKey of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine?

The InChIKey is SVBSBPTWCDGZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3.C11H18N4O2/c1-4-28-17-11-14(5-6-16(17)21)13-25-9-7-15(8-10-25)22-20-23-18(26-2)12-19(24-20)27-3;1-16-9-7-10(17-2)15-11(14-9)13-8-3-5-12-6-4-8/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,22,23,24);7-8,12H,3-6H2,1-2H3,(H,13,14,15).

What are the key properties of N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine?

N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine has a molecular weight of 645.21 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine;4,6-dimethoxy-N-piperidin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 68961435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).