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

C22H25Cl2N3O4 — CID 59302510

IUPACmethyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1
InChIInChI=1S/C22H25Cl2N3O4/c1-31-18(29)12-14-2-4-15(5-3-14)16-6-8-17(9-7-16)27(10-11-28)22(30)19-20(23)25-13-26-21(19)24/h6-9,13-15,28H,2-5,10-12H2,1H3
InChIKeyQSFWXZFUSUIIFC-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.26
Rot. Bonds7

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

methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate (PubChem CID 59302510) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate
PubChem CID59302510
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Namemethyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1
InChIInChI=1S/C22H25Cl2N3O4/c1-31-18(29)12-14-2-4-15(5-3-14)16-6-8-17(9-7-16)27(10-11-28)22(30)19-20(23)25-13-26-21(19)24/h6-9,13-15,28H,2-5,10-12H2,1H3
InChIKeyQSFWXZFUSUIIFC-UHFFFAOYSA-N
XLogP4.26
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.26
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)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate (CID 59302510) is methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate?
The InChIKey is QSFWXZFUSUIIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c1-31-18(29)12-14-2-4-15(5-3-14)16-6-8-17(9-7-16)27(10-11-28)22(30)19-20(23)25-13-26-21(19)24/h6-9,13-15,28H,2-5,10-12H2,1H3.
What are the key properties of methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]cyclohexyl]acetate has a molecular weight of 466.37 g/mol, XLogP of 4.26, 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-hydroxyethyl)amino]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 59302510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).