2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

C23H24F3N5O2 — CID 54764328

IUPAC2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H24F3N5O2/c1-32-18-10-8-16(9-11-18)28-22-29-20(15-21(30-22)31-12-3-2-4-13-31)27-17-6-5-7-19(14-17)33-23(24,25)26/h5-11,14-15H,2-4,12-13H2,1H3,(H2,27,28,29,30)
InChIKeyKQELADNNCIMYFL-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.86
Rot. Bonds7

About 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 54764328) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID54764328
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H24F3N5O2/c1-32-18-10-8-16(9-11-18)28-22-29-20(15-21(30-22)31-12-3-2-4-13-31)27-17-6-5-7-19(14-17)33-23(24,25)26/h5-11,14-15H,2-4,12-13H2,1H3,(H2,27,28,29,30)
InChIKeyKQELADNNCIMYFL-UHFFFAOYSA-N
XLogP5.86
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
CID 132021720
(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445950
2,4-Bisanilinopyrimidine, 30
CID 44224085
4-N-(2,6-difluorophenyl)-6-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine
CID 4475482
N-(4-methoxyphenyl)-N'-phenylpyrimidine-4,6-diamine
CID 22432844
(4-Ethoxyphenyl){6-[(4-ethoxyphenyl)amino]-4-methylpyrimidin-2-yl}amine
CID 1068699
N-(2-morpholin-4-yl-ethyl)-N'-(4-trifluoromethoxy-phenyl)-pyrimidine-4,6-diamine
CID 5312285
4-(3-Methoxyanilino)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 9950111
2-[4-[[5-Fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile
CID 11588347
N-[2-(3-methoxyanilino)-4-pyrimidinyl]-N-(3-methoxyphenyl)amine
CID 16044634

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 54764328) is 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)cc(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KQELADNNCIMYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-32-18-10-8-16(9-11-18)28-22-29-20(15-21(30-22)31-12-3-2-4-13-31)27-17-6-5-7-19(14-17)33-23(24,25)26/h5-11,14-15H,2-4,12-13H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 459.47 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 54764328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).