4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine

C27H35N5O — CID 110218295

About 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine

4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine (PubChem CID 110218295) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine
• PubChem CID: 110218295
• Molecular Formula: C27H35N5O
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.28
• IUPAC Name: 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine
• SMILES: COc1ccc(CN2CCCCC2c2nc(N(C)C)ncc2-c2ccncc2C)c(C)c1C
• InChI: InChI=1S/C27H35N5O/c1-18-15-28-13-12-22(18)23-16-29-27(31(4)5)30-26(23)24-9-7-8-14-32(24)17-21-10-11-25(33-6)20(3)19(21)2/h10-13,15-16,24H,7-9,14,17H2,1-6H3
• InChIKey: UKAKYRXTUVMUFK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine?

The IUPAC name of 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine (CID 110218295) is 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine?

The canonical SMILES for 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine is COc1ccc(CN2CCCCC2c2nc(N(C)C)ncc2-c2ccncc2C)c(C)c1C.

What is the InChIKey of 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine?

The InChIKey is UKAKYRXTUVMUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-18-15-28-13-12-22(18)23-16-29-27(31(4)5)30-26(23)24-9-7-8-14-32(24)17-21-10-11-25(33-6)20(3)19(21)2/h10-13,15-16,24H,7-9,14,17H2,1-6H3.

What are the key properties of 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine?

4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine has a molecular weight of 445.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 110218295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).