4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide

C20H20BrN5O — CID 122324436

IUPAC4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
SMILESCCNc1cc(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)nc(C)n1
InChIInChI=1S/C20H20BrN5O/c1-3-22-18-12-19(24-13(2)23-18)25-16-8-10-17(11-9-16)26-20(27)14-4-6-15(21)7-5-14/h4-12H,3H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyICMTVHRDANVWLK-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.98
Rot. Bonds6

About 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide

4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122324436) has the molecular formula C20H20BrN5O and a molecular weight of 426.32 g/mol. Its IUPAC name is 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122324436
Molecular FormulaC20H20BrN5O
Molecular Weight426.32 g/mol
Exact Mass425.09
IUPAC Name4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
SMILESCCNc1cc(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)nc(C)n1
InChIInChI=1S/C20H20BrN5O/c1-3-22-18-12-19(24-13(2)23-18)25-16-8-10-17(11-9-16)26-20(27)14-4-6-15(21)7-5-14/h4-12H,3H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyICMTVHRDANVWLK-UHFFFAOYSA-N
XLogP4.98
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-6-methoxypyridine-3-carboxamide
CID 122324344
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide
CID 122324032
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]butanamide
CID 122324029
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 122324247
2-cyclopentyl-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 122324222
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 122324238
3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296946
4-tert-butyl-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 50748478
4-N-(4-aminophenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 99980348
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316986
4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869563

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide (CID 122324436) is 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide is CCNc1cc(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)nc(C)n1.
What is the InChIKey of 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is ICMTVHRDANVWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O/c1-3-22-18-12-19(24-13(2)23-18)25-16-8-10-17(11-9-16)26-20(27)14-4-6-15(21)7-5-14/h4-12H,3H2,1-2H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide?
4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 426.32 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122324436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).