1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H25F3N6O2 — CID 122296700

IUPAC1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)nc(C)n1
InChIInChI=1S/C23H25F3N6O2/c1-4-32(5-2)21-14-20(27-15(3)28-21)29-16-6-8-17(9-7-16)30-22(33)31-18-10-12-19(13-11-18)34-23(24,25)26/h6-14H,4-5H2,1-3H3,(H,27,28,29)(H2,30,31,33)
InChIKeyHSNYRCQNXXEPOK-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.92
Rot. Bonds8

About 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 122296700) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID122296700
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)nc(C)n1
InChIInChI=1S/C23H25F3N6O2/c1-4-32(5-2)21-14-20(27-15(3)28-21)29-16-6-8-17(9-7-16)30-22(33)31-18-10-12-19(13-11-18)34-23(24,25)26/h6-14H,4-5H2,1-3H3,(H,27,28,29)(H2,30,31,33)
InChIKeyHSNYRCQNXXEPOK-UHFFFAOYSA-N
XLogP5.92
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122296789
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122317122
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-(trifluoromethyl)benzamide
CID 122296604
1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296656
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea
CID 122296675
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122296853
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,5-dimethylbenzamide
CID 122296625
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122296854
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-methoxybenzamide
CID 122296586
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-phenoxypropanamide
CID 122296624

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 122296700) is 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CCN(CC)c1cc(Nc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)nc(C)n1.
What is the InChIKey of 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is HSNYRCQNXXEPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-4-32(5-2)21-14-20(27-15(3)28-21)29-16-6-8-17(9-7-16)30-22(33)31-18-10-12-19(13-11-18)34-23(24,25)26/h6-14H,4-5H2,1-3H3,(H,27,28,29)(H2,30,31,33).
What are the key properties of 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 474.49 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122296700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).