1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea

C17H21F2N7O — CID 122254255

IUPAC1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea
SMILESCN(C)c1nc(CNC(=O)Nc2ccc(F)c(F)c2)nc(N2CCCC2)n1
InChIInChI=1S/C17H21F2N7O/c1-25(2)15-22-14(23-16(24-15)26-7-3-4-8-26)10-20-17(27)21-11-5-6-12(18)13(19)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,27)
InChIKeyOWSQMESUPQQPEM-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.14
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea

1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea (PubChem CID 122254255) has the molecular formula C17H21F2N7O and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea
PubChem CID122254255
Molecular FormulaC17H21F2N7O
Molecular Weight377.40 g/mol
Exact Mass377.18
IUPAC Name1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea
SMILESCN(C)c1nc(CNC(=O)Nc2ccc(F)c(F)c2)nc(N2CCCC2)n1
InChIInChI=1S/C17H21F2N7O/c1-25(2)15-22-14(23-16(24-15)26-7-3-4-8-26)10-20-17(27)21-11-5-6-12(18)13(19)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,27)
InChIKeyOWSQMESUPQQPEM-UHFFFAOYSA-N
XLogP2.14
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea with MolForge

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Related Compounds

1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylphenyl)urea
CID 122254472
1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 122254526
1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122254254
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2,3,4-trifluorobenzamide
CID 122254319
1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea
CID 122254787
1-(3,4-difluorophenyl)-3-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]urea
CID 122253781
1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(4-ethylphenyl)urea
CID 122254744
1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318446
1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(2-ethoxyphenyl)urea
CID 121016894
1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 121138087
4-acetyl-N-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]benzamide
CID 122254637
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-methylbenzamide
CID 122254152

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea (CID 122254255) is 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea is CN(C)c1nc(CNC(=O)Nc2ccc(F)c(F)c2)nc(N2CCCC2)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea?
The InChIKey is OWSQMESUPQQPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N7O/c1-25(2)15-22-14(23-16(24-15)26-7-3-4-8-26)10-20-17(27)21-11-5-6-12(18)13(19)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,27).
What are the key properties of 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea?
1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea has a molecular weight of 377.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea is sourced from PubChem (CID 122254255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).