4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile

C17H10ClFN4O — CID 87643524

IUPAC4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)ncnc1Nc1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C17H10ClFN4O/c18-16-15(9-20)17(22-10-21-16)23-12-4-6-13(7-5-12)24-14-3-1-2-11(19)8-14/h1-8,10H,(H,21,22,23)
InChIKeyFXTRQCAJOQLSGX-UHFFFAOYSA-N
MW340.75 g/mol
LogP4.68
Rot. Bonds4

About 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile

4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile (PubChem CID 87643524) has the molecular formula C17H10ClFN4O and a molecular weight of 340.75 g/mol. Its IUPAC name is 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile
PubChem CID87643524
Molecular FormulaC17H10ClFN4O
Molecular Weight340.75 g/mol
Exact Mass340.05
IUPAC Name4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)ncnc1Nc1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C17H10ClFN4O/c18-16-15(9-20)17(22-10-21-16)23-12-4-6-13(7-5-12)24-14-3-1-2-11(19)8-14/h1-8,10H,(H,21,22,23)
InChIKeyFXTRQCAJOQLSGX-UHFFFAOYSA-N
XLogP4.68
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
N-(4-methoxyphenyl)-N'-phenylpyrimidine-4,6-diamine
CID 22432844
6-(3-aminophenyl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11336923
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747134
4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747492
4-Amino-6-(4-(benzyloxy)-3-chlorophenylamino)pyrimidine-5-carbonitrile
CID 17747535
1-(4-(6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yloxy)-2-chlorophenyl)-3-(2-fluorophenyl)urea
CID 44511410
1-(4-(6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yloxy)-2-chlorophenyl)-3-(3-fluorophenyl)urea
CID 44511411
1-(4-(6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yloxy)-2-chlorophenyl)-3-(4-fluorophenyl)urea
CID 44511473
1-(4-(6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yloxy)-2-chlorophenyl)-3-(2,4-difluorophenyl)urea
CID 44511474
2-N-[4-(2-chlorophenoxy)phenyl]pyrimidine-2,4-diamine
CID 70681040
2-[4-[[2-[4-(Cyanomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetonitrile
CID 118729096

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile (CID 87643524) is 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile is N#Cc1c(Cl)ncnc1Nc1ccc(Oc2cccc(F)c2)cc1.
What is the InChIKey of 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile?
The InChIKey is FXTRQCAJOQLSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4O/c18-16-15(9-20)17(22-10-21-16)23-12-4-6-13(7-5-12)24-14-3-1-2-11(19)8-14/h1-8,10H,(H,21,22,23).
What are the key properties of 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile?
4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile has a molecular weight of 340.75 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(3-fluorophenoxy)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 87643524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).