1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea

C27H24ClF6N9O4 — CID 91397105

IUPAC1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCOc1cc(C(F)(F)F)nc(NC(=O)NCc2ccccc2Cl)n1.COc1nc(NC(=O)NCc2ccccc2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H12ClF3N4O2.C13H12F3N5O2/c1-24-11-6-10(14(16,17)18)20-12(21-11)22-13(23)19-7-8-4-2-3-5-9(8)15;1-23-12-19-9(13(14,15)16)18-10(21-12)20-11(22)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,19,20,21,22,23);2-6H,7H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyXDOIXHCTVUKHAD-UHFFFAOYSA-N
MW687.99 g/mol
LogP5.70
Rot. Bonds8

About 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea

1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea (PubChem CID 91397105) has the molecular formula C27H24ClF6N9O4 and a molecular weight of 687.99 g/mol. Its IUPAC name is 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea
PubChem CID91397105
Molecular FormulaC27H24ClF6N9O4
Molecular Weight687.99 g/mol
Exact Mass687.15
IUPAC Name1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCOc1cc(C(F)(F)F)nc(NC(=O)NCc2ccccc2Cl)n1.COc1nc(NC(=O)NCc2ccccc2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H12ClF3N4O2.C13H12F3N5O2/c1-24-11-6-10(14(16,17)18)20-12(21-11)22-13(23)19-7-8-4-2-3-5-9(8)15;1-23-12-19-9(13(14,15)16)18-10(21-12)20-11(22)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,19,20,21,22,23);2-6H,7H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyXDOIXHCTVUKHAD-UHFFFAOYSA-N
XLogP5.70
TPSA165.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.99
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea with MolForge

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Related Compounds

1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783077
1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea
CID 3738711
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 6469547
1-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38157251
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-chlorophenyl)methyl]urea
CID 52594568
1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100777019
1-benzyl-3-(2-chloro-4-methoxyphenyl)urea
CID 110774601
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea
CID 71050480
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
2-N-[(2-chlorophenyl)methyl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80785749
2-chloro-N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-sulfamoylbenzamide
CID 18998189

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea (CID 91397105) is 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea is COc1cc(C(F)(F)F)nc(NC(=O)NCc2ccccc2Cl)n1.COc1nc(NC(=O)NCc2ccccc2)nc(C(F)(F)F)n1.
What is the InChIKey of 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The InChIKey is XDOIXHCTVUKHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2.C13H12F3N5O2/c1-24-11-6-10(14(16,17)18)20-12(21-11)22-13(23)19-7-8-4-2-3-5-9(8)15;1-23-12-19-9(13(14,15)16)18-10(21-12)20-11(22)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,19,20,21,22,23);2-6H,7H2,1H3,(H2,17,18,19,20,21,22).
What are the key properties of 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea?
1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea has a molecular weight of 687.99 g/mol, XLogP of 5.70, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 91397105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).