6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine

C18H14ClF3N4O — CID 19153230

IUPAC6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
SMILESCc1cc(Oc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2N)ccc1Cl
InChIInChI=1S/C18H14ClF3N4O/c1-10-8-13(6-7-14(10)19)27-17-15(23)16(24-9-25-17)26-12-4-2-11(3-5-12)18(20,21)22/h2-9H,23H2,1H3,(H,24,25,26)
InChIKeyVAEKNWNVRUFWBS-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.58
Rot. Bonds4

About 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine

6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine (PubChem CID 19153230) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
PubChem CID19153230
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
SMILESCc1cc(Oc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2N)ccc1Cl
InChIInChI=1S/C18H14ClF3N4O/c1-10-8-13(6-7-14(10)19)27-17-15(23)16(24-9-25-17)26-12-4-2-11(3-5-12)18(20,21)22/h2-9H,23H2,1H3,(H,24,25,26)
InChIKeyVAEKNWNVRUFWBS-UHFFFAOYSA-N
XLogP5.58
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chloro-3-methylphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148294
4-(4-chloro-3-methylphenoxy)-6-hydrazinylpyrimidin-5-amine
CID 19150391
4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine
CID 22542193
6-(4-chloro-3-methylphenoxy)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5-diamine
CID 19147139
6-(4-chloro-3-methylphenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine
CID 22547316
6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19148973
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
CID 22541271
6-(4-chloro-3-methylphenoxy)-4-N-propylpyrimidine-4,5-diamine
CID 19135502
4-N-(3,5-dimethylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541066
4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 19143073
4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547329
N'-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]benzohydrazide
CID 19150655

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine (CID 19153230) is 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine is Cc1cc(Oc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2N)ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The InChIKey is VAEKNWNVRUFWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c1-10-8-13(6-7-14(10)19)27-17-15(23)16(24-9-25-17)26-12-4-2-11(3-5-12)18(20,21)22/h2-9H,23H2,1H3,(H,24,25,26).
What are the key properties of 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine has a molecular weight of 394.78 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19153230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).