[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone

C25H31Cl2FN4O2 — CID 158955933

IUPAC[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone
SMILESCOc1nc(Cc2ccc(Cl)c(Cl)c2)c(C)c(C(=O)N2CCC(NC3CCCCC3F)CC2)n1
InChIInChI=1S/C25H31Cl2FN4O2/c1-15-22(14-16-7-8-18(26)19(27)13-16)30-25(34-2)31-23(15)24(33)32-11-9-17(10-12-32)29-21-6-4-3-5-20(21)28/h7-8,13,17,20-21,29H,3-6,9-12,14H2,1-2H3
InChIKeyJAYWNYPRNMMFER-UHFFFAOYSA-N
MW509.45 g/mol
LogP5.17
Rot. Bonds6

About [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone

[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone (PubChem CID 158955933) has the molecular formula C25H31Cl2FN4O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone
PubChem CID158955933
Molecular FormulaC25H31Cl2FN4O2
Molecular Weight509.45 g/mol
Exact Mass508.18
IUPAC Name[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone
SMILESCOc1nc(Cc2ccc(Cl)c(Cl)c2)c(C)c(C(=O)N2CCC(NC3CCCCC3F)CC2)n1
InChIInChI=1S/C25H31Cl2FN4O2/c1-15-22(14-16-7-8-18(26)19(27)13-16)30-25(34-2)31-23(15)24(33)32-11-9-17(10-12-32)29-21-6-4-3-5-20(21)28/h7-8,13,17,20-21,29H,3-6,9-12,14H2,1-2H3
InChIKeyJAYWNYPRNMMFER-UHFFFAOYSA-N
XLogP5.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone
CID 149146291
(6-benzyl-5-methylpyrimidin-4-yl)-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
CID 158470513
[6-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]-[4-[[(1R,2R)-2-methoxycyclohexyl]methyl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 161364624
[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 123541859
[5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
CID 163741542
[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone
CID 159079603
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119562540
(6-benzyl-5-methylpyrimidin-4-yl)-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-[5-methyl-6-[(3-methylphenyl)methyl]pyrimidin-4-yl]methanone;[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-[5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 158470512
N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide
CID 158918075
[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 148577546
N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide
CID 159483147

Frequently Asked Questions

What is the IUPAC name of [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone?
The IUPAC name of [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone (CID 158955933) is [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone is COc1nc(Cc2ccc(Cl)c(Cl)c2)c(C)c(C(=O)N2CCC(NC3CCCCC3F)CC2)n1.
What is the InChIKey of [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone?
The InChIKey is JAYWNYPRNMMFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2FN4O2/c1-15-22(14-16-7-8-18(26)19(27)13-16)30-25(34-2)31-23(15)24(33)32-11-9-17(10-12-32)29-21-6-4-3-5-20(21)28/h7-8,13,17,20-21,29H,3-6,9-12,14H2,1-2H3.
What are the key properties of [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone?
[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone has a molecular weight of 509.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 158955933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).