2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide

C21H22BrN5O2 — CID 122325809

IUPAC2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)c3cc(OC)ccc3Br)cc2)n1
InChIInChI=1S/C21H22BrN5O2/c1-4-23-21-24-13(2)11-19(27-21)25-14-5-7-15(8-6-14)26-20(28)17-12-16(29-3)9-10-18(17)22/h5-12H,4H2,1-3H3,(H,26,28)(H2,23,24,25,27)
InChIKeyOXVHJIKTVRKLSM-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.98
Rot. Bonds7

About 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide

2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide (PubChem CID 122325809) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide
PubChem CID122325809
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)c3cc(OC)ccc3Br)cc2)n1
InChIInChI=1S/C21H22BrN5O2/c1-4-23-21-24-13(2)11-19(27-21)25-14-5-7-15(8-6-14)26-20(28)17-12-16(29-3)9-10-18(17)22/h5-12H,4H2,1-3H3,(H,26,28)(H2,23,24,25,27)
InChIKeyOXVHJIKTVRKLSM-UHFFFAOYSA-N
XLogP4.98
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287097
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,3-dimethoxybenzamide
CID 122325626
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 122325741
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 122325693
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]furan-3-carboxamide
CID 122325764
4-N-(3,5-dimethoxyphenyl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80759200
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide
CID 122286996
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 53047801
3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 53047804
2-bromo-N-(4-methoxyphenyl)-5-sulfanylbenzamide
CID 107019316
N-[4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112908412

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide (CID 122325809) is 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide is CCNc1nc(C)cc(Nc2ccc(NC(=O)c3cc(OC)ccc3Br)cc2)n1.
What is the InChIKey of 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide?
The InChIKey is OXVHJIKTVRKLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c1-4-23-21-24-13(2)11-19(27-21)25-14-5-7-15(8-6-14)26-20(28)17-12-16(29-3)9-10-18(17)22/h5-12H,4H2,1-3H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide?
2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide has a molecular weight of 456.34 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide is sourced from PubChem (CID 122325809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).