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

C16H20BrN5O — CID 122325605

IUPAC4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
SMILESCCNc1nc(C)cc(NCCNC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H20BrN5O/c1-3-18-16-21-11(2)10-14(22-16)19-8-9-20-15(23)12-4-6-13(17)7-5-12/h4-7,10H,3,8-9H2,1-2H3,(H,20,23)(H2,18,19,21,22)
InChIKeyBZKFPHRRHSFJQO-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.82
Rot. Bonds7

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

4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 122325605) has the molecular formula C16H20BrN5O and a molecular weight of 378.27 g/mol. Its IUPAC name is 4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID122325605
Molecular FormulaC16H20BrN5O
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
SMILESCCNc1nc(C)cc(NCCNC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H20BrN5O/c1-3-18-16-21-11(2)10-14(22-16)19-8-9-20-15(23)12-4-6-13(17)7-5-12/h4-7,10H,3,8-9H2,1-2H3,(H,20,23)(H2,18,19,21,22)
InChIKeyBZKFPHRRHSFJQO-UHFFFAOYSA-N
XLogP2.82
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 122325518
4-ethyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 70703936
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluorobenzamide
CID 56699080
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 122324645
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 70702840
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide
CID 122324616
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,5-dimethylbenzamide
CID 56700210
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122324631
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,4-dimethoxybenzamide
CID 70702932
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]quinoline-2-carboxamide
CID 122325377
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122324641
N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 60964745

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide (CID 122325605) is 4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide is CCNc1nc(C)cc(NCCNC(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is BZKFPHRRHSFJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O/c1-3-18-16-21-11(2)10-14(22-16)19-8-9-20-15(23)12-4-6-13(17)7-5-12/h4-7,10H,3,8-9H2,1-2H3,(H,20,23)(H2,18,19,21,22).
What are the key properties of 4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide?
4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 378.27 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 122325605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).