2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide

C21H18Cl2F2N4O2 — CID 69069877

IUPAC2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)C(N)=O)c2)n1
InChIInChI=1S/C21H18Cl2F2N4O2/c1-31-20-28-17(13-3-2-4-14(9-13)21(24,25)19(26)30)11-18(29-20)27-8-7-12-5-6-15(22)10-16(12)23/h2-6,9-11H,7-8H2,1H3,(H2,26,30)(H,27,28,29)
InChIKeyCOARABAGVVBZIU-UHFFFAOYSA-N
MW467.30 g/mol
LogP4.69
Rot. Bonds8

About 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide (PubChem CID 69069877) has the molecular formula C21H18Cl2F2N4O2 and a molecular weight of 467.30 g/mol. Its IUPAC name is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide
PubChem CID69069877
Molecular FormulaC21H18Cl2F2N4O2
Molecular Weight467.30 g/mol
Exact Mass466.08
IUPAC Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)C(N)=O)c2)n1
InChIInChI=1S/C21H18Cl2F2N4O2/c1-31-20-28-17(13-3-2-4-14(9-13)21(24,25)19(26)30)11-18(29-20)27-8-7-12-5-6-15(22)10-16(12)23/h2-6,9-11H,7-8H2,1H3,(H2,26,30)(H,27,28,29)
InChIKeyCOARABAGVVBZIU-UHFFFAOYSA-N
XLogP4.69
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 10173174
Benzeneacetamide, 4-((2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyrimidinyl)amino)-
CID 77461017
(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-difluoro-acetic acid
CID 11540010
Pgd2-IN-1
CID 11669780
2-(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-4-fluoro-phenyl)-2-methyl-propionic acid
CID 53316574
1-(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-cyclopentanecarboxylic acid
CID 53316575
[2-(2,4-dichloro-phenyl)-ethyl]-(6-{3-[difluoro-(1H-tetrazol-5-yl)-methyl]-phenyl}-2-methoxy-pyrimidin-4-yl)-amine
CID 53324506
3-{6-[2-(2-Chloro-6-fluoro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzaldehyde
CID 53321837
2-(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxymethyl-pyrimidin-4-yl}-phenyl)-2-methyl-propionic acid
CID 53323151
4-[2-[[2-(4-chloro-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
CID 59467845
4-Amino-2-anilino-6-(2,6-dichlorophenyl)-8-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-7-one
CID 118289601
N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide
CID 24740419

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide?
The IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide (CID 69069877) is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide?
The canonical SMILES for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)C(N)=O)c2)n1.
What is the InChIKey of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide?
The InChIKey is COARABAGVVBZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F2N4O2/c1-31-20-28-17(13-3-2-4-14(9-13)21(24,25)19(26)30)11-18(29-20)27-8-7-12-5-6-15(22)10-16(12)23/h2-6,9-11H,7-8H2,1H3,(H2,26,30)(H,27,28,29).
What are the key properties of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide?
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide has a molecular weight of 467.30 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide is sourced from PubChem (CID 69069877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).