4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

C23H25F2N5O2 — CID 57394239

IUPAC4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cccc(OC(F)F)c3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H25F2N5O2/c1-31-18-10-8-16(9-11-18)27-23-28-20(15-21(29-23)30-12-3-2-4-13-30)26-17-6-5-7-19(14-17)32-22(24)25/h5-11,14-15,22H,2-4,12-13H2,1H3,(H2,26,27,28,29)
InChIKeyHSGACOSXIJOBFW-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.56
Rot. Bonds8

About 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 57394239) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID57394239
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cccc(OC(F)F)c3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H25F2N5O2/c1-31-18-10-8-16(9-11-18)27-23-28-20(15-21(29-23)30-12-3-2-4-13-30)26-17-6-5-7-19(14-17)32-22(24)25/h5-11,14-15,22H,2-4,12-13H2,1H3,(H2,26,27,28,29)
InChIKeyHSGACOSXIJOBFW-UHFFFAOYSA-N
XLogP5.56
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N2,N4-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 850367
N-(4-methoxyphenyl)-N'-phenylpyrimidine-4,6-diamine
CID 22432844
N~2~-benzyl-N~4~-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 807557
(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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 57394239) is 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3cccc(OC(F)F)c3)cc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is HSGACOSXIJOBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-31-18-10-8-16(9-11-18)27-23-28-20(15-21(29-23)30-12-3-2-4-13-30)26-17-6-5-7-19(14-17)32-22(24)25/h5-11,14-15,22H,2-4,12-13H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 441.48 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(difluoromethoxy)phenyl]-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 57394239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).