2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

About 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 124959646) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name	2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID	124959646
Molecular Formula	C27H36N4O2
Molecular Weight	448.61 g/mol
Exact Mass	448.28
IUPAC Name	2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILES	COc1cccc(CNC(=O)Cc2c(C)nc([C@H]3CCN(C[C@H]4CC=CCC4)C3)nc2C)c1
InChI	InChI=1S/C27H36N4O2/c1-19-25(15-26(32)28-16-22-10-7-11-24(14-22)33-3)20(2)30-27(29-19)23-12-13-31(18-23)17-21-8-5-4-6-9-21/h4-5,7,10-11,14,21,23H,6,8-9,12-13,15-18H2,1-3H3,(H,28,32)/t21-,23-/m0/s1
InChIKey	GOROOYLGGDRCNH-GMAHTHKFSA-N
XLogP	4.11
TPSA	67.35 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 124959646) is 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cc2c(C)nc([C@H]3CCN(C[C@H]4CC=CCC4)C3)nc2C)c1.

What is the InChIKey of 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The InChIKey is GOROOYLGGDRCNH-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-19-25(15-26(32)28-16-22-10-7-11-24(14-22)33-3)20(2)30-27(29-19)23-12-13-31(18-23)17-21-8-5-4-6-9-21/h4-5,7,10-11,14,21,23H,6,8-9,12-13,15-18H2,1-3H3,(H,28,32)/t21-,23-/m0/s1.

What are the key properties of 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 448.61 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 124959646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).