6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine

C21H22F3N5O — CID 22540135

IUPAC6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C21H22F3N5O/c1-2-3-4-14-5-7-15(8-6-14)28-19-18(25)20(27-13-26-19)29-16-9-11-17(12-10-16)30-21(22,23)24/h5-13H,2-4,25H2,1H3,(H2,26,27,28,29)
InChIKeyHNZTVDIJUBGIMS-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.79
Rot. Bonds8

About 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine

6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 22540135) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
PubChem CID22540135
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C21H22F3N5O/c1-2-3-4-14-5-7-15(8-6-14)28-19-18(25)20(27-13-26-19)29-16-9-11-17(12-10-16)30-21(22,23)24/h5-13H,2-4,25H2,1H3,(H2,26,27,28,29)
InChIKeyHNZTVDIJUBGIMS-UHFFFAOYSA-N
XLogP5.79
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
4-N-(4-butylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80780181
4-N,4-N-dimethyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19137031
6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22540036
4-N-(2-ethoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19153756
6-N-(4-butylphenyl)-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5,6-triamine
CID 22540147
6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 22540062
2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine
CID 46498613
4-N-(2-methoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19148195
4-N-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19144115

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine (CID 22540135) is 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine is CCCCc1ccc(Nc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2N)cc1.
What is the InChIKey of 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is HNZTVDIJUBGIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-2-3-4-14-5-7-15(8-6-14)28-19-18(25)20(27-13-26-19)29-16-9-11-17(12-10-16)30-21(22,23)24/h5-13H,2-4,25H2,1H3,(H2,26,27,28,29).
What are the key properties of 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine?
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 417.44 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22540135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).