(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone

C36H41N5O2 — CID 59732239

IUPAC(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(Oc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C36H41N5O2/c1-27-34(28(2)38-26-37-27)35(42)39-24-20-36(3,21-25-39)40-22-18-31(19-23-40)41(29-10-6-4-7-11-29)30-14-16-33(17-15-30)43-32-12-8-5-9-13-32/h4-17,26,31H,18-25H2,1-3H3
InChIKeyLPHJFPOYOKXELP-UHFFFAOYSA-N
MW575.76 g/mol
LogP7.18
Rot. Bonds7

About (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 59732239) has the molecular formula C36H41N5O2 and a molecular weight of 575.76 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID59732239
Molecular FormulaC36H41N5O2
Molecular Weight575.76 g/mol
Exact Mass575.33
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(Oc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C36H41N5O2/c1-27-34(28(2)38-26-37-27)35(42)39-24-20-36(3,21-25-39)40-22-18-31(19-23-40)41(29-10-6-4-7-11-29)30-14-16-33(17-15-30)43-32-12-8-5-9-13-32/h4-17,26,31H,18-25H2,1-3H3
InChIKeyLPHJFPOYOKXELP-UHFFFAOYSA-N
XLogP7.18
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 59732269
[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10280109
2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile
CID 11398550
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 10311881
N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride
CID 68948791
(2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone
CID 11422320
N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide
CID 11445570
(2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
CID 162549307
N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride
CID 68952504
N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide
CID 72784180
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 11587992
[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10145558

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 59732239) is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(Oc4ccccc4)cc3)CC2)CC1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is LPHJFPOYOKXELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O2/c1-27-34(28(2)38-26-37-27)35(42)39-24-20-36(3,21-25-39)40-22-18-31(19-23-40)41(29-10-6-4-7-11-29)30-14-16-33(17-15-30)43-32-12-8-5-9-13-32/h4-17,26,31H,18-25H2,1-3H3.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 575.76 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59732239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).