2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide

C19H31N5O — CID 91922867

IUPAC2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)CC1CCCCC1
InChIInChI=1S/C19H31N5O/c1-23(2)11-16-12-24(18-8-9-20-14-21-18)13-17(16)22-19(25)10-15-6-4-3-5-7-15/h8-9,14-17H,3-7,10-13H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
InChIKeyJOTPKGVPBUCXNM-IAGOWNOFSA-N
MW345.49 g/mol
LogP1.93
Rot. Bonds6

About 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide

2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide (PubChem CID 91922867) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide
PubChem CID91922867
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)CC1CCCCC1
InChIInChI=1S/C19H31N5O/c1-23(2)11-16-12-24(18-8-9-20-14-21-18)13-17(16)22-19(25)10-15-6-4-3-5-7-15/h8-9,14-17H,3-7,10-13H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
InChIKeyJOTPKGVPBUCXNM-IAGOWNOFSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Adatanserin
CID 130918
(4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490067
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid cycloheptylamide
CID 3223374
N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 10596147
1-Pyrimidin-2-yl-piperidine-4-carboxylic acid cyclohexylamide
CID 24792244
Cyclohexyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 727067
(4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479289
1-Methyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8496413
1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-methyl-2-piperidineacetamide
CID 16116298
3-(2-Oxo-2-(4-(pyrimidin-2-yl)piperazin-1-yl)ethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 16321657
1-adamantyl-[(2R)-2-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone
CID 71682961
N-pyrimidin-4-yldodecanamide
CID 117976156

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide (CID 91922867) is 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide is CN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)CC1CCCCC1.
What is the InChIKey of 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
The InChIKey is JOTPKGVPBUCXNM-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H31N5O/c1-23(2)11-16-12-24(18-8-9-20-14-21-18)13-17(16)22-19(25)10-15-6-4-3-5-7-15/h8-9,14-17H,3-7,10-13H2,1-2H3,(H,22,25)/t16-,17-/m1/s1.
What are the key properties of 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide has a molecular weight of 345.49 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 91922867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).