3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile

C15H17N5 — CID 80822377

IUPAC3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile
SMILESCCc1c(NC)ncnc1Nc1cc(C#N)ccc1C
InChIInChI=1S/C15H17N5/c1-4-12-14(17-3)18-9-19-15(12)20-13-7-11(8-16)6-5-10(13)2/h5-7,9H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyNRVTVZWSLTZWPG-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.00
Rot. Bonds4

About 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile

3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile (PubChem CID 80822377) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile
PubChem CID80822377
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile
SMILESCCc1c(NC)ncnc1Nc1cc(C#N)ccc1C
InChIInChI=1S/C15H17N5/c1-4-12-14(17-3)18-9-19-15(12)20-13-7-11(8-16)6-5-10(13)2/h5-7,9H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyNRVTVZWSLTZWPG-UHFFFAOYSA-N
XLogP3.00
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-amino-5-propylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822866
3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 79917359
2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80792495
4-N-[3-(dimethylamino)-4-methylphenyl]-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 115379675
5-ethyl-4-N-(4-methoxy-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80824993
4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80738325
5-ethyl-4-N-(5-fluoro-2-methylphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80751201
3-[(6-amino-2-ethyl-5-methylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80982732
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104849787
3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile
CID 62103790
3-(ethylamino)-4-methylbenzonitrile
CID 62105760

Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile?
The IUPAC name of 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile (CID 80822377) is 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile is CCc1c(NC)ncnc1Nc1cc(C#N)ccc1C.
What is the InChIKey of 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile?
The InChIKey is NRVTVZWSLTZWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-4-12-14(17-3)18-9-19-15(12)20-13-7-11(8-16)6-5-10(13)2/h5-7,9H,4H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile?
3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile has a molecular weight of 267.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile is sourced from PubChem (CID 80822377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).