4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one

C20H23ClF3N5O2 — CID 167748238

IUPAC4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(CN(C)C2CCN(C(=O)c3cc(Cl)cc(C(F)(F)F)c3)C2)cc(=O)[nH]1
InChIInChI=1S/C20H23ClF3N5O2/c1-27(2)19-25-15(9-17(30)26-19)10-28(3)16-4-5-29(11-16)18(31)12-6-13(20(22,23)24)8-14(21)7-12/h6-9,16H,4-5,10-11H2,1-3H3,(H,25,26,30)
InChIKeyBVHYZPYHJGAXDO-UHFFFAOYSA-N
MW457.88 g/mol
LogP2.85
Rot. Bonds5

About 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one

4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one (PubChem CID 167748238) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
PubChem CID167748238
Molecular FormulaC20H23ClF3N5O2
Molecular Weight457.88 g/mol
Exact Mass457.15
IUPAC Name4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(CN(C)C2CCN(C(=O)c3cc(Cl)cc(C(F)(F)F)c3)C2)cc(=O)[nH]1
InChIInChI=1S/C20H23ClF3N5O2/c1-27(2)19-25-15(9-17(30)26-19)10-28(3)16-4-5-29(11-16)18(31)12-6-13(20(22,23)24)8-14(21)7-12/h6-9,16H,4-5,10-11H2,1-3H3,(H,25,26,30)
InChIKeyBVHYZPYHJGAXDO-UHFFFAOYSA-N
XLogP2.85
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-4-[[methyl-[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137198720
2-(dimethylamino)-4-[[methyl-[1-(4-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137218308
2-(dimethylamino)-4-[[methyl-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137218267
2-(dimethylamino)-4-[[[(3R)-1-(5-ethyl-3-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137242328
2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137204419
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(oxolan-2-ylmethyl)pyrrolidine-1-carboxamide
CID 167960708
2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137204460
4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137204441
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide
CID 137218322
2-(dimethylamino)-4-[[[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137242358
2-amino-4-[[methyl-[1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137216366
2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137242343

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one (CID 167748238) is 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one is CN(C)c1nc(CN(C)C2CCN(C(=O)c3cc(Cl)cc(C(F)(F)F)c3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The InChIKey is BVHYZPYHJGAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-27(2)19-25-15(9-17(30)26-19)10-28(3)16-4-5-29(11-16)18(31)12-6-13(20(22,23)24)8-14(21)7-12/h6-9,16H,4-5,10-11H2,1-3H3,(H,25,26,30).
What are the key properties of 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one has a molecular weight of 457.88 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 167748238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).