3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile

C13H21N5 — CID 80805778

IUPAC3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile
SMILESCCNc1ncc(C)c(N(CC)CC(C)C#N)n1
InChIInChI=1S/C13H21N5/c1-5-15-13-16-8-11(4)12(17-13)18(6-2)9-10(3)7-14/h8,10H,5-6,9H2,1-4H3,(H,15,16,17)
InChIKeyXYRVCWADBSQBCQ-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.20
Rot. Bonds6

About 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile

3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile (PubChem CID 80805778) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile
PubChem CID80805778
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile
SMILESCCNc1ncc(C)c(N(CC)CC(C)C#N)n1
InChIInChI=1S/C13H21N5/c1-5-15-13-16-8-11(4)12(17-13)18(6-2)9-10(3)7-14/h8,10H,5-6,9H2,1-4H3,(H,15,16,17)
InChIKeyXYRVCWADBSQBCQ-UHFFFAOYSA-N
XLogP2.20
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,4-N,4-N-triethyl-5-methylpyrimidine-2,4-diamine
CID 80766610
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
CID 80806926
3-[ethyl-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]amino]-2-methylpropanenitrile
CID 103326361
4-N,4-N-dibutyl-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80754474
3-[ethyl-(3-methylpyrazin-2-yl)amino]-2-methylpropanenitrile
CID 83065176
N-ethyl-N-(2-ethylbutyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80896487
3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile
CID 107081792
3-[ethyl-[6-(ethylamino)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylpropanenitrile
CID 80806075
5-chloro-2-N,4-N-diethyl-4-N-(2-ethylbutyl)pyrimidine-2,4-diamine
CID 80799979
methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214253
4-N-cyclopropyl-2-N-ethyl-5-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 80821171
3-[(3,5-difluoro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 112675420

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile (CID 80805778) is 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile is CCNc1ncc(C)c(N(CC)CC(C)C#N)n1.
What is the InChIKey of 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile?
The InChIKey is XYRVCWADBSQBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-5-15-13-16-8-11(4)12(17-13)18(6-2)9-10(3)7-14/h8,10H,5-6,9H2,1-4H3,(H,15,16,17).
What are the key properties of 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile?
3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile has a molecular weight of 247.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 80805778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).