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

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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).