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

C18H22F3N7O2 — CID 122254254

IUPAC1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(C)c1nc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C18H22F3N7O2/c1-27(2)15-24-14(25-16(26-15)28-9-3-4-10-28)11-22-17(29)23-12-5-7-13(8-6-12)30-18(19,20)21/h5-8H,3-4,9-11H2,1-2H3,(H2,22,23,29)
InChIKeyRLKKIFIYMNHKLT-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.76
Rot. Bonds6

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

1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 122254254) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID122254254
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC Name1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(C)c1nc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C18H22F3N7O2/c1-27(2)15-24-14(25-16(26-15)28-9-3-4-10-28)11-22-17(29)23-12-5-7-13(8-6-12)30-18(19,20)21/h5-8H,3-4,9-11H2,1-2H3,(H2,22,23,29)
InChIKeyRLKKIFIYMNHKLT-UHFFFAOYSA-N
XLogP2.76
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea
CID 122254255
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 121137983
1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylphenyl)urea
CID 122254472
1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(4-ethylphenyl)urea
CID 122254744
1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 122254526
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121137397
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
1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea
CID 122254787
1-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122356200
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]thiophene-2-carboxamide
CID 122254172
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 121137973

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 122254254) is 1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is CN(C)c1nc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is RLKKIFIYMNHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O2/c1-27(2)15-24-14(25-16(26-15)28-9-3-4-10-28)11-22-17(29)23-12-5-7-13(8-6-12)30-18(19,20)21/h5-8H,3-4,9-11H2,1-2H3,(H2,22,23,29).
What are the key properties of 1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 425.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122254254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).