N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide

C27H36N4O2 — CID 124973262

IUPACN-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide
SMILESCc1ccc(CC(=O)N2CC[C@H](c3nc(C)c(CC(=O)NC4CCCCC4)c(C)n3)C2)cc1
InChIInChI=1S/C27H36N4O2/c1-18-9-11-21(12-10-18)15-26(33)31-14-13-22(17-31)27-28-19(2)24(20(3)29-27)16-25(32)30-23-7-5-4-6-8-23/h9-12,22-23H,4-8,13-17H2,1-3H3,(H,30,32)/t22-/m0/s1
InChIKeyKIXPNWUJRMRNPX-QFIPXVFZSA-N
MW448.61 g/mol
LogP3.95
Rot. Bonds6

About N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide

N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide (PubChem CID 124973262) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide
PubChem CID124973262
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC NameN-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide
SMILESCc1ccc(CC(=O)N2CC[C@H](c3nc(C)c(CC(=O)NC4CCCCC4)c(C)n3)C2)cc1
InChIInChI=1S/C27H36N4O2/c1-18-9-11-21(12-10-18)15-26(33)31-14-13-22(17-31)27-28-19(2)24(20(3)29-27)16-25(32)30-23-7-5-4-6-8-23/h9-12,22-23H,4-8,13-17H2,1-3H3,(H,30,32)/t22-/m0/s1
InChIKeyKIXPNWUJRMRNPX-QFIPXVFZSA-N
XLogP3.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110088530
N-cyclohexyl-2-[2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124995261
N-cyclopropyl-2-[2-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124987605
2-[2-[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-cyclopentylacetamide
CID 124983991
2-[4,6-dimethyl-2-[1-[2-(4-methylphenyl)acetyl]piperidin-3-yl]pyrimidin-5-yl]-N,N-diethylacetamide
CID 110083387
N-cyclopropyl-2-[4,6-dimethyl-2-[1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidin-5-yl]acetamide
CID 110083297
N-cyclopropyl-2-[2-[(3S)-1-(2-ethylbutanoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124946965
N-cyclohexyl-2-[2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125021463
N-cyclohexyl-2-[2-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110083373
2-[2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 124991959
2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110241505
N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108556941

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide (CID 124973262) is N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide is Cc1ccc(CC(=O)N2CC[C@H](c3nc(C)c(CC(=O)NC4CCCCC4)c(C)n3)C2)cc1.
What is the InChIKey of N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide?
The InChIKey is KIXPNWUJRMRNPX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-18-9-11-21(12-10-18)15-26(33)31-14-13-22(17-31)27-28-19(2)24(20(3)29-27)16-25(32)30-23-7-5-4-6-8-23/h9-12,22-23H,4-8,13-17H2,1-3H3,(H,30,32)/t22-/m0/s1.
What are the key properties of N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide?
N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide has a molecular weight of 448.61 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4,6-dimethyl-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 124973262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).