1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea

C20H26F3N5O — CID 70597800

IUPAC1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea
SMILESCN(C)CCN(C(=O)N(C)C)c1nccc(C(F)(F)F)c1NCc1ccccc1
InChIInChI=1S/C20H26F3N5O/c1-26(2)12-13-28(19(29)27(3)4)18-17(16(10-11-24-18)20(21,22)23)25-14-15-8-6-5-7-9-15/h5-11,25H,12-14H2,1-4H3
InChIKeyAJWMJPSRBIKZPC-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.76
Rot. Bonds7

About 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea

1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea (PubChem CID 70597800) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea
PubChem CID70597800
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC Name1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea
SMILESCN(C)CCN(C(=O)N(C)C)c1nccc(C(F)(F)F)c1NCc1ccccc1
InChIInChI=1S/C20H26F3N5O/c1-26(2)12-13-28(19(29)27(3)4)18-17(16(10-11-24-18)20(21,22)23)25-14-15-8-6-5-7-9-15/h5-11,25H,12-14H2,1-4H3
InChIKeyAJWMJPSRBIKZPC-UHFFFAOYSA-N
XLogP3.76
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylamino)-N-[2-(dimethylamino)ethyl]pyrimidine-5-carboxamide
CID 109252682
10-[2-(dimethylamino)-4-(trifluoromethyl)-3-pyridinyl]decanoic acid
CID 150468956
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-pyrimidin-4-ylurea
CID 23349868
1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea
CID 47033764
4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid
CID 139501612
1-(2-aminoethyl)-1-benzyl-3,3-dimethylurea
CID 79153729
3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 24664938
N-[4-(benzylamino)phenyl]-3-(dimethylamino)propanamide
CID 141036674
N-benzyl-2-pyridin-2-ylpyrimidin-5-amine;N-[2-(dimethylamino)ethyl]-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;N-[3-(dimethylamino)propyl]-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;N',N'-dimethyl-N-(2-pyridin-2-ylpyrimidin-5-yl)ethane-1,2-diamine;N',N'-dimethyl-N-(2-pyridin-2-ylpyrimidin-5-yl)propane-1,3-diamine;N-(1,3-oxazol-2-ylmethyl)-2-pyridin-2-ylpyrimidin-5-amine;N,N,N'-trimethyl-N'-(2-pyridin-2-ylpyrimidin-5-yl)ethane-1,2-diamine;N,N,N'-trimethyl-N'-(2-pyridin-2-ylpyrimidin-5-yl)propane-1,3-diamine
CID 165007464
methyl 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 62004487
N'-benzyl-4-(trifluoromethyl)pyridine-3-carbohydrazide
CID 139983814

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea?
The IUPAC name of 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea (CID 70597800) is 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea.
What is the SMILES notation for 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea?
The canonical SMILES for 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea is CN(C)CCN(C(=O)N(C)C)c1nccc(C(F)(F)F)c1NCc1ccccc1.
What is the InChIKey of 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea?
The InChIKey is AJWMJPSRBIKZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-26(2)12-13-28(19(29)27(3)4)18-17(16(10-11-24-18)20(21,22)23)25-14-15-8-6-5-7-9-15/h5-11,25H,12-14H2,1-4H3.
What are the key properties of 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea?
1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea has a molecular weight of 409.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)-4-(trifluoromethyl)-2-pyridinyl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea is sourced from PubChem (CID 70597800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).