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

C23H22Cl2F3N7O — CID 46853504

IUPAC1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESNc1nc(N2CCN(Cc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H22Cl2F3N7O/c24-17-6-5-16(11-18(17)25)31-22(36)30-15-3-1-14(2-4-15)13-34-7-9-35(10-8-34)20-12-19(23(26,27)28)32-21(29)33-20/h1-6,11-12H,7-10,13H2,(H2,29,32,33)(H2,30,31,36)
InChIKeyXPKQAZVUZNPFNS-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-(3,4-dichlorophenyl)urea

1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 46853504) 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-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID46853504
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-(3,4-dichlorophenyl)urea
SMILESNc1nc(N2CCN(Cc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H22Cl2F3N7O/c24-17-6-5-16(11-18(17)25)31-22(36)30-15-3-1-14(2-4-15)13-34-7-9-35(10-8-34)20-12-19(23(26,27)28)32-21(29)33-20/h1-6,11-12H,7-10,13H2,(H2,29,32,33)(H2,30,31,36)
InChIKeyXPKQAZVUZNPFNS-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

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

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Related Compounds

N-[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 122157779
2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate
CID 150989100
4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563772
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea
CID 45484740
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 141300690
4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114564180
4-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 146088403
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea
CID 46054042

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-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,4-dichlorophenyl)urea (CID 46853504) is 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,4-dichlorophenyl)urea is Nc1nc(N2CCN(Cc3ccc(NC(=O)Nc4ccc(Cl)c(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-(3,4-dichlorophenyl)urea?
The InChIKey is XPKQAZVUZNPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N7O/c24-17-6-5-16(11-18(17)25)31-22(36)30-15-3-1-14(2-4-15)13-34-7-9-35(10-8-34)20-12-19(23(26,27)28)32-21(29)33-20/h1-6,11-12H,7-10,13H2,(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-(3,4-dichlorophenyl)urea?
1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,4-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-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 46853504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).