3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile

C13H20BrN5 — CID 80806926

IUPAC3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
SMILESCCCNc1ncc(Br)c(N(CC)CC(C)C#N)n1
InChIInChI=1S/C13H20BrN5/c1-4-6-16-13-17-8-11(14)12(18-13)19(5-2)9-10(3)7-15/h8,10H,4-6,9H2,1-3H3,(H,16,17,18)
InChIKeyUZODZRLUCXHFON-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.05
Rot. Bonds7

About 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile

3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile (PubChem CID 80806926) has the molecular formula C13H20BrN5 and a molecular weight of 326.24 g/mol. Its IUPAC name is 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
PubChem CID80806926
Molecular FormulaC13H20BrN5
Molecular Weight326.24 g/mol
Exact Mass325.09
IUPAC Name3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
SMILESCCCNc1ncc(Br)c(N(CC)CC(C)C#N)n1
InChIInChI=1S/C13H20BrN5/c1-4-6-16-13-17-8-11(14)12(18-13)19(5-2)9-10(3)7-15/h8,10H,4-6,9H2,1-3H3,(H,16,17,18)
InChIKeyUZODZRLUCXHFON-UHFFFAOYSA-N
XLogP3.05
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile
CID 80805778
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80809891
3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80810662
3-[(5-bromopyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
CID 66343198
3-[ethyl-[6-(propylamino)pyrazin-2-yl]amino]-2-methylpropanenitrile
CID 80806836
5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine
CID 80810000
5-bromo-2-N-ethyl-4-N,4-N-bis(3-methylbutyl)pyrimidine-2,4-diamine
CID 107871827
4-N-ethyl-4-N-(2-ethylbutyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80799829
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
CID 80811547
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107495355
5-bromo-4-N-[1-(dimethylamino)propan-2-yl]-2-N-propylpyrimidine-2,4-diamine
CID 82949363
N-(2-cyanopropyl)-N-methyl-2-(propylamino)pyrimidine-5-sulfonamide
CID 62159264

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile (CID 80806926) is 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile is CCCNc1ncc(Br)c(N(CC)CC(C)C#N)n1.
What is the InChIKey of 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is UZODZRLUCXHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5/c1-4-6-16-13-17-8-11(14)12(18-13)19(5-2)9-10(3)7-15/h8,10H,4-6,9H2,1-3H3,(H,16,17,18).
What are the key properties of 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile?
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 326.24 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 80806926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).