4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

C22H17ClFN5O — CID 19153095

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H17ClFN5O/c23-18-12-15(8-11-19(18)24)29-22-20(25)21(26-13-27-22)28-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-13H,25H2,(H2,26,27,28,29)
InChIKeyDYQHEGMLOWFLNU-UHFFFAOYSA-N
MW421.86 g/mol
LogP6.13
Rot. Bonds6

About 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19153095) has the molecular formula C22H17ClFN5O and a molecular weight of 421.86 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID19153095
Molecular FormulaC22H17ClFN5O
Molecular Weight421.86 g/mol
Exact Mass421.11
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H17ClFN5O/c23-18-12-15(8-11-19(18)24)29-22-20(25)21(26-13-27-22)28-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-13H,25H2,(H2,26,27,28,29)
InChIKeyDYQHEGMLOWFLNU-UHFFFAOYSA-N
XLogP6.13
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.86
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3,4-dichlorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546939
4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153925
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
6-N-(3-chloro-4-fluorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485
4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine
CID 19149738
4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546325
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134746
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153096
4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19136455
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (CID 19153095) is 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is DYQHEGMLOWFLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O/c23-18-12-15(8-11-19(18)24)29-22-20(25)21(26-13-27-22)28-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-13H,25H2,(H2,26,27,28,29).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 421.86 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19153095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).