1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H20F3N7O — CID 143978753

IUPAC1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(\Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1c(N)ncnc1NC
InChIInChI=1S/C21H20F3N7O/c1-27-19-17(18(26)28-11-29-19)16(25)9-12-5-7-14(8-6-12)30-20(32)31-15-4-2-3-13(10-15)21(22,23)24/h2-8,10-11,25H,9H2,1H3,(H2,30,31,32)(H3,26,27,28,29)/b25-16+
InChIKeyMYGLLGSHURPCSW-PCLIKHOPSA-N
MW443.43 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 143978753) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID143978753
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(\Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1c(N)ncnc1NC
InChIInChI=1S/C21H20F3N7O/c1-27-19-17(18(26)28-11-29-19)16(25)9-12-5-7-14(8-6-12)30-20(32)31-15-4-2-3-13(10-15)21(22,23)24/h2-8,10-11,25H,9H2,1H3,(H2,30,31,32)(H3,26,27,28,29)/b25-16+
InChIKeyMYGLLGSHURPCSW-PCLIKHOPSA-N
XLogP4.37
TPSA128.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 162642999
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
N-methyl-2-[4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetamide
CID 38402676
N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 69158745
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
N-methyl-2-[4-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]acetamide
CID 35364913
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10127473
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123693515
1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
CID 44569901

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 143978753) is 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is [H]/N=C(\Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1c(N)ncnc1NC.
What is the InChIKey of 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MYGLLGSHURPCSW-PCLIKHOPSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-27-19-17(18(26)28-11-29-19)16(25)9-12-5-7-14(8-6-12)30-20(32)31-15-4-2-3-13(10-15)21(22,23)24/h2-8,10-11,25H,9H2,1H3,(H2,30,31,32)(H3,26,27,28,29)/b25-16+.
What are the key properties of 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 443.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143978753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).