3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide

C27H24Cl2N4O3 — CID 118726087

IUPAC3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide
SMILESCON(C)C(=O)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C27H24Cl2N4O3/c1-33(35-2)26(34)14-15-36-23-5-3-4-22(16-23)30-27-31-24(18-6-10-20(28)11-7-18)17-25(32-27)19-8-12-21(29)13-9-19/h3-13,16-17H,14-15H2,1-2H3,(H,30,31,32)
InChIKeyZAZXEPYPDNLRRR-UHFFFAOYSA-N
MW523.42 g/mol
LogP6.65
Rot. Bonds9

About 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide

3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide (PubChem CID 118726087) has the molecular formula C27H24Cl2N4O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide.

Molecular Properties

Compound Name3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide
PubChem CID118726087
Molecular FormulaC27H24Cl2N4O3
Molecular Weight523.42 g/mol
Exact Mass522.12
IUPAC Name3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide
SMILESCON(C)C(=O)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C27H24Cl2N4O3/c1-33(35-2)26(34)14-15-36-23-5-3-4-22(16-23)30-27-31-24(18-6-10-20(28)11-7-18)17-25(32-27)19-8-12-21(29)13-9-19/h3-13,16-17H,14-15H2,1-2H3,(H,30,31,32)
InChIKeyZAZXEPYPDNLRRR-UHFFFAOYSA-N
XLogP6.65
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.42
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12801927
3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea
CID 54473679
N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]-2-(4-methoxyanilino)acetamide
CID 50751113
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
N-[3-(2-aminoethoxy)phenyl]-4,6-dimethylpyrimidin-2-amine
CID 63121057
N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]-2-(naphthalen-1-ylamino)acetamide
CID 46269868
N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]benzamide
CID 20896243
N-(4-chlorophenyl)-3-(3-methylphenoxy)propanamide
CID 7965845
1-methoxy-1-methyl-3-[3-[3-(2-methylphenyl)propoxy]phenyl]urea
CID 12953602
1-chloro-4-[3-(2-methoxyethoxy)phenyl]benzene
CID 91316664
N-[4-(4-chlorophenyl)-6-phenylpyrimidin-2-yl]-2-(2-ethoxyanilino)acetamide
CID 46269866
methyl 6-[3-(2-aminoethoxy)anilino]pyrazine-2-carboxylate
CID 66456161

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide?
The IUPAC name of 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide (CID 118726087) is 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide.
What is the SMILES notation for 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide?
The canonical SMILES for 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide is CON(C)C(=O)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide?
The InChIKey is ZAZXEPYPDNLRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O3/c1-33(35-2)26(34)14-15-36-23-5-3-4-22(16-23)30-27-31-24(18-6-10-20(28)11-7-18)17-25(32-27)19-8-12-21(29)13-9-19/h3-13,16-17H,14-15H2,1-2H3,(H,30,31,32).
What are the key properties of 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide?
3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide has a molecular weight of 523.42 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]phenoxy]-N-methoxy-N-methylpropanamide is sourced from PubChem (CID 118726087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).