1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea

C23H23ClF3N7O — CID 46853821

IUPAC1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea
SMILESNc1nc(N2CCN(Cc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H23ClF3N7O/c24-16-2-1-3-18(12-16)30-22(35)29-17-6-4-15(5-7-17)14-33-8-10-34(11-9-33)20-13-19(23(25,26)27)31-21(28)32-20/h1-7,12-13H,8-11,14H2,(H2,28,31,32)(H2,29,30,35)
InChIKeyXNQPVGJVJAOPOG-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.70
Rot. Bonds5

About 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea

1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea (PubChem CID 46853821) has the molecular formula C23H23ClF3N7O and a molecular weight of 505.93 g/mol. Its IUPAC name is 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea
PubChem CID46853821
Molecular FormulaC23H23ClF3N7O
Molecular Weight505.93 g/mol
Exact Mass505.16
IUPAC Name1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea
SMILESNc1nc(N2CCN(Cc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H23ClF3N7O/c24-16-2-1-3-18(12-16)30-22(35)29-17-6-4-15(5-7-17)14-33-8-10-34(11-9-33)20-13-19(23(25,26)27)31-21(28)32-20/h1-7,12-13H,8-11,14H2,(H2,28,31,32)(H2,29,30,35)
InChIKeyXNQPVGJVJAOPOG-UHFFFAOYSA-N
XLogP4.70
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea (CID 46853821) is 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea is Nc1nc(N2CCN(Cc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is XNQPVGJVJAOPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O/c24-16-2-1-3-18(12-16)30-22(35)29-17-6-4-15(5-7-17)14-33-8-10-34(11-9-33)20-13-19(23(25,26)27)31-21(28)32-20/h1-7,12-13H,8-11,14H2,(H2,28,31,32)(H2,29,30,35).
What are the key properties of 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea?
1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 505.93 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 46853821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).