2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C17H15Cl2N5O3 — CID 155142429

IUPAC2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILES[2H]C([2H])(Oc1cc2cc(Nc3nc(Cl)ncc3Cl)ccc2n(C)c1=O)C(=O)NC
InChIInChI=1S/C17H15Cl2N5O3/c1-20-14(25)8-27-13-6-9-5-10(3-4-12(9)24(2)16(13)26)22-15-11(18)7-21-17(19)23-15/h3-7H,8H2,1-2H3,(H,20,25)(H,21,22,23)/i8D2
InChIKeyJCMOFIAMSFLQSC-MGVXTIMCSA-N
MW410.26 g/mol
LogP2.50
Rot. Bonds5

About 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 155142429) has the molecular formula C17H15Cl2N5O3 and a molecular weight of 410.26 g/mol. Its IUPAC name is 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID155142429
Molecular FormulaC17H15Cl2N5O3
Molecular Weight410.26 g/mol
Exact Mass409.07
IUPAC Name2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILES[2H]C([2H])(Oc1cc2cc(Nc3nc(Cl)ncc3Cl)ccc2n(C)c1=O)C(=O)NC
InChIInChI=1S/C17H15Cl2N5O3/c1-20-14(25)8-27-13-6-9-5-10(3-4-12(9)24(2)16(13)26)22-15-11(18)7-21-17(19)23-15/h3-7H,8H2,1-2H3,(H,20,25)(H,21,22,23)/i8D2
InChIKeyJCMOFIAMSFLQSC-MGVXTIMCSA-N
XLogP2.50
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 155142429) is 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is [2H]C([2H])(Oc1cc2cc(Nc3nc(Cl)ncc3Cl)ccc2n(C)c1=O)C(=O)NC.
What is the InChIKey of 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is JCMOFIAMSFLQSC-MGVXTIMCSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3/c1-20-14(25)8-27-13-6-9-5-10(3-4-12(9)24(2)16(13)26)22-15-11(18)7-21-17(19)23-15/h3-7H,8H2,1-2H3,(H,20,25)(H,21,22,23)/i8D2.
What are the key properties of 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 410.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 155142429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).