methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate

C23H27Cl2N3O4 — CID 59302504

IUPACmethyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(C(=O)c3c(Cl)ncnc3Cl)[C@@H](C)CO)cc2)CC1
InChIInChI=1S/C23H27Cl2N3O4/c1-14(12-29)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/t14-,15?,16?/m0/s1
InChIKeyRGVMNTIKJCCRLT-FHERZECASA-N
MW480.39 g/mol
LogP4.65
Rot. Bonds7

About methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate (PubChem CID 59302504) 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)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate
PubChem CID59302504
Molecular FormulaC23H27Cl2N3O4
Molecular Weight480.39 g/mol
Exact Mass479.14
IUPAC Namemethyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(C(=O)c3c(Cl)ncnc3Cl)[C@@H](C)CO)cc2)CC1
InChIInChI=1S/C23H27Cl2N3O4/c1-14(12-29)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/t14-,15?,16?/m0/s1
InChIKeyRGVMNTIKJCCRLT-FHERZECASA-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate (CID 59302504) is methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N(C(=O)c3c(Cl)ncnc3Cl)[C@@H](C)CO)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate?
The InChIKey is RGVMNTIKJCCRLT-FHERZECASA-N. The full InChI is InChI=1S/C23H27Cl2N3O4/c1-14(12-29)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/t14-,15?,16?/m0/s1.
What are the key properties of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]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)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 59302504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).