1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H22F3N7O — CID 121072683

IUPAC1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)nc(C)n2)n1
InChIInChI=1S/C20H22F3N7O/c1-12-9-13(2)30(29-12)18-11-17(26-14(3)27-18)24-7-8-25-19(31)28-16-6-4-5-15(10-16)20(21,22)23/h4-6,9-11H,7-8H2,1-3H3,(H,24,26,27)(H2,25,28,31)
InChIKeyMYVBHTLZEZPUQJ-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.84
Rot. Bonds6

About 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121072683) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID121072683
Molecular FormulaC20H22F3N7O
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)nc(C)n2)n1
InChIInChI=1S/C20H22F3N7O/c1-12-9-13(2)30(29-12)18-11-17(26-14(3)27-18)24-7-8-25-19(31)28-16-6-4-5-15(10-16)20(21,22)23/h4-6,9-11H,7-8H2,1-3H3,(H,24,26,27)(H2,25,28,31)
InChIKeyMYVBHTLZEZPUQJ-UHFFFAOYSA-N
XLogP3.84
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-fluorophenyl)urea
CID 121072735
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072691
1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072688
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072696
1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072680
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide
CID 70703873
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
CID 121072721
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122290089
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 50947543
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121074472

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 121072683) is 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(C)n(-c2cc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)nc(C)n2)n1.
What is the InChIKey of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MYVBHTLZEZPUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O/c1-12-9-13(2)30(29-12)18-11-17(26-14(3)27-18)24-7-8-25-19(31)28-16-6-4-5-15(10-16)20(21,22)23/h4-6,9-11H,7-8H2,1-3H3,(H,24,26,27)(H2,25,28,31).
What are the key properties of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 433.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121072683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).