1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea

C17H21F2N5O — CID 99833323

IUPAC1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea
SMILESCc1cc(CNC(=O)N[C@H](C)c2cccc(F)c2F)nc(N(C)C)n1
InChIInChI=1S/C17H21F2N5O/c1-10-8-12(23-16(21-10)24(3)4)9-20-17(25)22-11(2)13-6-5-7-14(18)15(13)19/h5-8,11H,9H2,1-4H3,(H2,20,22,25)/t11-/m1/s1
InChIKeyMLVNGGFUOCLXCW-LLVKDONJSA-N
MW349.39 g/mol
LogP2.69
Rot. Bonds5

About 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea

1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea (PubChem CID 99833323) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea
PubChem CID99833323
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea
SMILESCc1cc(CNC(=O)N[C@H](C)c2cccc(F)c2F)nc(N(C)C)n1
InChIInChI=1S/C17H21F2N5O/c1-10-8-12(23-16(21-10)24(3)4)9-20-17(25)22-11(2)13-6-5-7-14(18)15(13)19/h5-8,11H,9H2,1-4H3,(H2,20,22,25)/t11-/m1/s1
InChIKeyMLVNGGFUOCLXCW-LLVKDONJSA-N
XLogP2.69
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea with MolForge

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Related Compounds

2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
1-{(E)-amino[(4-methylquinazolin-2-yl)amino]methylidene}-3-cyclohexylurea
CID 135526883
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
4-(4-Methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 25129523
5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633
N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(3-(2,2-difluoro-2-phenylethylamino)-6-methyl-2-oxopyrazin-1(2H)-yl)acetamide
CID 11762017
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-3-((R)-1-methyl-2-phenyl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11796404
N-(4,6-Dimethyl-2-pyrimidinyl)-N'-(2-phenylethyl)guanidine
CID 252116
N2,N4-dibenzyl-6-methyl-pyrimidine-2,4-diamine
CID 697225
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea?
The IUPAC name of 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea (CID 99833323) is 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea?
The canonical SMILES for 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea is Cc1cc(CNC(=O)N[C@H](C)c2cccc(F)c2F)nc(N(C)C)n1.
What is the InChIKey of 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea?
The InChIKey is MLVNGGFUOCLXCW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21F2N5O/c1-10-8-12(23-16(21-10)24(3)4)9-20-17(25)22-11(2)13-6-5-7-14(18)15(13)19/h5-8,11H,9H2,1-4H3,(H2,20,22,25)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea?
1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea has a molecular weight of 349.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]urea is sourced from PubChem (CID 99833323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).