3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C20H28BrN5O — CID 58928535

IUPAC3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCCc1nc(NCC(C)(C)C)c(Br)c(Nc2cc(C(=O)NC)ccc2C)n1
InChIInChI=1S/C20H28BrN5O/c1-7-15-25-17(23-11-20(3,4)5)16(21)18(26-15)24-14-10-13(19(27)22-6)9-8-12(14)2/h8-10H,7,11H2,1-6H3,(H,22,27)(H2,23,24,25,26)
InChIKeyQFZSUTGUTZFDJW-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.67
Rot. Bonds6

About 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 58928535) has the molecular formula C20H28BrN5O and a molecular weight of 434.38 g/mol. Its IUPAC name is 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID58928535
Molecular FormulaC20H28BrN5O
Molecular Weight434.38 g/mol
Exact Mass433.15
IUPAC Name3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCCc1nc(NCC(C)(C)C)c(Br)c(Nc2cc(C(=O)NC)ccc2C)n1
InChIInChI=1S/C20H28BrN5O/c1-7-15-25-17(23-11-20(3,4)5)16(21)18(26-15)24-14-10-13(19(27)22-6)9-8-12(14)2/h8-10H,7,11H2,1-6H3,(H,22,27)(H2,23,24,25,26)
InChIKeyQFZSUTGUTZFDJW-UHFFFAOYSA-N
XLogP4.67
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 58928535) is 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CCc1nc(NCC(C)(C)C)c(Br)c(Nc2cc(C(=O)NC)ccc2C)n1.
What is the InChIKey of 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is QFZSUTGUTZFDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O/c1-7-15-25-17(23-11-20(3,4)5)16(21)18(26-15)24-14-10-13(19(27)22-6)9-8-12(14)2/h8-10H,7,11H2,1-6H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 434.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 58928535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).