1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea

C21H21FN8O — CID 166294886

IUPAC1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea
SMILESCc1cc(C)nc(-n2nccc2NC(=O)N[C@H](C)c2ccc(-n3cccn3)c(F)c2)n1
InChIInChI=1S/C21H21FN8O/c1-13-11-14(2)26-20(25-13)30-19(7-9-24-30)28-21(31)27-15(3)16-5-6-18(17(22)12-16)29-10-4-8-23-29/h4-12,15H,1-3H3,(H2,27,28,31)/t15-/m1/s1
InChIKeyJMJDOKLQGXLGBW-OAHLLOKOSA-N
MW420.45 g/mol
LogP3.49
Rot. Bonds5

About 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea

1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea (PubChem CID 166294886) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea
PubChem CID166294886
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea
SMILESCc1cc(C)nc(-n2nccc2NC(=O)N[C@H](C)c2ccc(-n3cccn3)c(F)c2)n1
InChIInChI=1S/C21H21FN8O/c1-13-11-14(2)26-20(25-13)30-19(7-9-24-30)28-21(31)27-15(3)16-5-6-18(17(22)12-16)29-10-4-8-23-29/h4-12,15H,1-3H3,(H2,27,28,31)/t15-/m1/s1
InChIKeyJMJDOKLQGXLGBW-OAHLLOKOSA-N
XLogP3.49
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-fluoro-4-pyrazol-1-ylphenyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 95267653
1-(3-fluoro-4-pyrazol-1-ylphenyl)ethanol
CID 43506232
(3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015437
1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea
CID 78834721
1-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-3-(2-hydroxyethyl)urea
CID 111474118
3-[[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091236
1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea
CID 167835640
2-ethyl-4-[[(1S)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]amino]-1,2-oxazolidin-3-one;2,2,2-trifluoroacetic acid
CID 167903893
N-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]hydroxylamine
CID 117295562
1-[(1R)-1-(3-pyrazol-1-ylphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 95904281
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94016916
1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea
CID 97241404

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea?
The IUPAC name of 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea (CID 166294886) is 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea?
The canonical SMILES for 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea is Cc1cc(C)nc(-n2nccc2NC(=O)N[C@H](C)c2ccc(-n3cccn3)c(F)c2)n1.
What is the InChIKey of 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea?
The InChIKey is JMJDOKLQGXLGBW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-13-11-14(2)26-20(25-13)30-19(7-9-24-30)28-21(31)27-15(3)16-5-6-18(17(22)12-16)29-10-4-8-23-29/h4-12,15H,1-3H3,(H2,27,28,31)/t15-/m1/s1.
What are the key properties of 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea?
1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea has a molecular weight of 420.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 166294886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).