methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate

C23H27Cl2N3O4 — CID 91414333

IUPACmethyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CC(C)O)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1
InChIInChI=1S/C23H27Cl2N3O4/c1-14(29)12-28(23(31)20-21(24)26-13-27-22(20)25)18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-19(30)32-2/h7-10,13-16,29H,3-6,11-12H2,1-2H3
InChIKeyYLRWDVCRTOVUFX-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.65
Rot. Bonds7

About methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate (PubChem CID 91414333) has the molecular formula C23H27Cl2N3O4 and a molecular weight of 480.39 g/mol. Its IUPAC name is methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate
PubChem CID91414333
Molecular FormulaC23H27Cl2N3O4
Molecular Weight480.39 g/mol
Exact Mass479.14
IUPAC Namemethyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CC(C)O)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1
InChIInChI=1S/C23H27Cl2N3O4/c1-14(29)12-28(23(31)20-21(24)26-13-27-22(20)25)18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-19(30)32-2/h7-10,13-16,29H,3-6,11-12H2,1-2H3
InChIKeyYLRWDVCRTOVUFX-UHFFFAOYSA-N
XLogP4.65
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-4,6-Dichloro-N-(2',6'-difluorobiphenyl-4-yl)-N-(2-hydroxypropyl)pyrimidine-5-carboxamide
CID 58464443
methyl 2-(4-(4-(N-(2-(tert-butyldimethylsilyloxy) ethyl)-4,6-dichloropyrimidine-5-carboxamido)-3-fluorophenyl)cyclohexyl)acetate
CID 59302507
4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-(2-hydroxypropyl)pyrimidine-5-carboxamide
CID 76794240
4,6-dichloro-N-(2-hydroxyethyl)-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide
CID 117923444
Methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate
CID 163609474
4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-[(2-methylpropan-2-yl)oxy]propyl]pyrimidine-5-carboxamide
CID 144257651
methyl [trans-4-(4-{[(2R)-2-{[tert-butyl(dimethyl)silyl]oxy}propyl][(4,6-dichloropyrimidin-5-yl)carbonyl]amino}-phenyl)cyclohexyl]acetate
CID 57570509
methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2R)-2-[dimethyl(propan-2-yl)silyl]oxypropyl]amino]phenyl]cyclohexyl]acetate
CID 57705044
4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium
CID 58464544
methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
CID 59302502
methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate
CID 59302504
methyl 2-((1r,4r)-4-(4-(4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamido)phenyl)cyclohexyl)acetate
CID 59302510

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate (CID 91414333) is methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N(CC(C)O)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate?
The InChIKey is YLRWDVCRTOVUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4/c1-14(29)12-28(23(31)20-21(24)26-13-27-22(20)25)18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-19(30)32-2/h7-10,13-16,29H,3-6,11-12H2,1-2H3.
What are the key properties of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate has a molecular weight of 480.39 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 91414333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).