1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea

C23H22Cl2F3N7O — CID 46853505

IUPAC1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea
SMILESNc1nc(N2CCN(Cc3ccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H22Cl2F3N7O/c24-15-9-16(25)11-18(10-15)31-22(36)30-17-3-1-14(2-4-17)13-34-5-7-35(8-6-34)20-12-19(23(26,27)28)32-21(29)33-20/h1-4,9-12H,5-8,13H2,(H2,29,32,33)(H2,30,31,36)
InChIKeySJOIIHITRLWCTH-UHFFFAOYSA-N
MW540.38 g/mol
LogP5.35
Rot. Bonds5

About 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea

1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 46853505) has the molecular formula C23H22Cl2F3N7O and a molecular weight of 540.38 g/mol. Its IUPAC name is 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea
PubChem CID46853505
Molecular FormulaC23H22Cl2F3N7O
Molecular Weight540.38 g/mol
Exact Mass539.12
IUPAC Name1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea
SMILESNc1nc(N2CCN(Cc3ccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H22Cl2F3N7O/c24-15-9-16(25)11-18(10-15)31-22(36)30-17-3-1-14(2-4-17)13-34-5-7-35(8-6-34)20-12-19(23(26,27)28)32-21(29)33-20/h1-4,9-12H,5-8,13H2,(H2,29,32,33)(H2,30,31,36)
InChIKeySJOIIHITRLWCTH-UHFFFAOYSA-N
XLogP5.35
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.38
LogP ≤ 55.35
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-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea (CID 46853505) is 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea is Nc1nc(N2CCN(Cc3ccc(NC(=O)Nc4cc(Cl)cc(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-(3,5-dichlorophenyl)urea?
The InChIKey is SJOIIHITRLWCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N7O/c24-15-9-16(25)11-18(10-15)31-22(36)30-17-3-1-14(2-4-17)13-34-5-7-35(8-6-34)20-12-19(23(26,27)28)32-21(29)33-20/h1-4,9-12H,5-8,13H2,(H2,29,32,33)(H2,30,31,36).
What are the key properties of 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea?
1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 540.38 g/mol, XLogP of 5.35, 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-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 46853505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).