ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate

C23H27Cl2N5O5 — CID 121468266

IUPACethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2c(C)cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2CC)C1=O
InChIInChI=1S/C23H27Cl2N5O5/c1-4-15-11-16(29(8-9-31)22(33)18-20(24)26-13-27-21(18)25)10-14(3)19(15)30-7-6-28(23(30)34)12-17(32)35-5-2/h10-11,13,31H,4-9,12H2,1-3H3
InChIKeyVTBCMTNTCWNGPG-UHFFFAOYSA-N
MW524.41 g/mol
LogP3.10
Rot. Bonds9

About ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate

ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate (PubChem CID 121468266) has the molecular formula C23H27Cl2N5O5 and a molecular weight of 524.41 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate
PubChem CID121468266
Molecular FormulaC23H27Cl2N5O5
Molecular Weight524.41 g/mol
Exact Mass523.14
IUPAC Nameethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2c(C)cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2CC)C1=O
InChIInChI=1S/C23H27Cl2N5O5/c1-4-15-11-16(29(8-9-31)22(33)18-20(24)26-13-27-21(18)25)10-14(3)19(15)30-7-6-28(23(30)34)12-17(32)35-5-2/h10-11,13,31H,4-9,12H2,1-3H3
InChIKeyVTBCMTNTCWNGPG-UHFFFAOYSA-N
XLogP3.10
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate (CID 121468266) is ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate is CCOC(=O)CN1CCN(c2c(C)cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2CC)C1=O.
What is the InChIKey of ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate?
The InChIKey is VTBCMTNTCWNGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O5/c1-4-15-11-16(29(8-9-31)22(33)18-20(24)26-13-27-21(18)25)10-14(3)19(15)30-7-6-28(23(30)34)12-17(32)35-5-2/h10-11,13,31H,4-9,12H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate?
ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate has a molecular weight of 524.41 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethyl-6-methylphenyl]-2-oxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 121468266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).