1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C19H23F3N6O2 — CID 122320139

IUPAC1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCN(C)c1nc(N2CCCCC2)ncc1NC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H23F3N6O2/c1-27(2)16-14(12-23-17(26-16)28-10-6-3-7-11-28)25-18(29)24-13-8-4-5-9-15(13)30-19(20,21)22/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H2,24,25,29)
InChIKeyIHLWWSRXLPCJSW-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.08
Rot. Bonds5

About 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 122320139) has the molecular formula C19H23F3N6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID122320139
Molecular FormulaC19H23F3N6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCN(C)c1nc(N2CCCCC2)ncc1NC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H23F3N6O2/c1-27(2)16-14(12-23-17(26-16)28-10-6-3-7-11-28)25-18(29)24-13-8-4-5-9-15(13)30-19(20,21)22/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H2,24,25,29)
InChIKeyIHLWWSRXLPCJSW-UHFFFAOYSA-N
XLogP4.08
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(2-methylphenyl)urea
CID 91966423
1-(2-chlorophenyl)-3-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]urea
CID 71807700
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-2-methoxybenzamide
CID 122320121
1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea
CID 122320358
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-2-(2-methoxyphenoxy)acetamide
CID 122320175
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-2-methylbenzamide
CID 91969347
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-phenylbenzamide
CID 91969317
2-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-6-fluorobenzamide
CID 91969367
1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122318452
4-acetyl-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]benzamide
CID 122320305
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]naphthalene-1-carboxamide
CID 122319909
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxybenzamide
CID 91969303

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 122320139) is 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea is CN(C)c1nc(N2CCCCC2)ncc1NC(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is IHLWWSRXLPCJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O2/c1-27(2)16-14(12-23-17(26-16)28-10-6-3-7-11-28)25-18(29)24-13-8-4-5-9-15(13)30-19(20,21)22/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 424.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122320139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).