ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate

C22H22BrN5O3 — CID 146000825

IUPACethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1cc(C)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)n1
InChIInChI=1S/C22H22BrN5O3/c1-3-31-20(29)13-24-19-11-14(2)25-22(28-19)27-18-9-7-17(8-10-18)26-21(30)15-5-4-6-16(23)12-15/h4-12H,3,13H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyODPRLRXESNMBOR-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.52
Rot. Bonds8

About ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate

ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate (PubChem CID 146000825) has the molecular formula C22H22BrN5O3 and a molecular weight of 484.35 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate
PubChem CID146000825
Molecular FormulaC22H22BrN5O3
Molecular Weight484.35 g/mol
Exact Mass483.09
IUPAC Nameethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1cc(C)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)n1
InChIInChI=1S/C22H22BrN5O3/c1-3-31-20(29)13-24-19-11-14(2)25-22(28-19)27-18-9-7-17(8-10-18)26-21(30)15-5-4-6-16(23)12-15/h4-12H,3,13H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyODPRLRXESNMBOR-UHFFFAOYSA-N
XLogP4.52
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate with MolForge

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Related Compounds

3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
CID 108765874
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 53047804
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 53047801
3-bromo-N-[4-[(6-methylpyridazin-3-yl)amino]phenyl]benzamide
CID 56699999
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzamide
CID 18566630
3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194511
2-chloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 44522261
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzamide
CID 27537410
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate (CID 146000825) is ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate is CCOC(=O)CNc1cc(C)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)n1.
What is the InChIKey of ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate?
The InChIKey is ODPRLRXESNMBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O3/c1-3-31-20(29)13-24-19-11-14(2)25-22(28-19)27-18-9-7-17(8-10-18)26-21(30)15-5-4-6-16(23)12-15/h4-12H,3,13H2,1-2H3,(H,26,30)(H2,24,25,27,28).
What are the key properties of ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate?
ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate has a molecular weight of 484.35 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 146000825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).