1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea

C17H23FN6O — CID 84589471

IUPAC1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea
SMILESCN(C)Cc1cc(CNC(=O)Nc2cnc(N(C)C)nc2)ccc1F
InChIInChI=1S/C17H23FN6O/c1-23(2)11-13-7-12(5-6-15(13)18)8-21-17(25)22-14-9-19-16(20-10-14)24(3)4/h5-7,9-10H,8,11H2,1-4H3,(H2,21,22,25)
InChIKeyBKGHAMRJIIEGBB-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.07
Rot. Bonds6

About 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea

1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea (PubChem CID 84589471) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea
PubChem CID84589471
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea
SMILESCN(C)Cc1cc(CNC(=O)Nc2cnc(N(C)C)nc2)ccc1F
InChIInChI=1S/C17H23FN6O/c1-23(2)11-13-7-12(5-6-15(13)18)8-21-17(25)22-14-9-19-16(20-10-14)24(3)4/h5-7,9-10H,8,11H2,1-4H3,(H2,21,22,25)
InChIKeyBKGHAMRJIIEGBB-UHFFFAOYSA-N
XLogP2.07
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-(2-hydroxyethyl)urea
CID 111412022
1-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119886313
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-(3-hydroxybutyl)urea
CID 111414486
2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide
CID 119886328
3-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]butanamide;dihydrochloride
CID 119886373
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-[3-(dimethylcarbamoyl)phenyl]oxamide
CID 86960546
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 111538780
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea
CID 86960180
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoylamino]phenyl]-2-methylpropanamide
CID 86987897
(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120941768
3-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119886335
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 95628532

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea (CID 84589471) is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea is CN(C)Cc1cc(CNC(=O)Nc2cnc(N(C)C)nc2)ccc1F.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea?
The InChIKey is BKGHAMRJIIEGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-23(2)11-13-7-12(5-6-15(13)18)8-21-17(25)22-14-9-19-16(20-10-14)24(3)4/h5-7,9-10H,8,11H2,1-4H3,(H2,21,22,25).
What are the key properties of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea?
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea has a molecular weight of 346.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea is sourced from PubChem (CID 84589471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).