3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile

C18H23N9 — CID 14022347

IUPAC3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCCCc1nc(N(CCC#N)CCC#N)nc(N(CCC#N)CCC#N)n1
InChIInChI=1S/C18H23N9/c1-2-7-16-23-17(26(12-3-8-19)13-4-9-20)25-18(24-16)27(14-5-10-21)15-6-11-22/h2-7,12-15H2,1H3
InChIKeyNFBOYLZSEPWYHH-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.09
Rot. Bonds12

About 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile

3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 14022347) has the molecular formula C18H23N9 and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID14022347
Molecular FormulaC18H23N9
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCCCc1nc(N(CCC#N)CCC#N)nc(N(CCC#N)CCC#N)n1
InChIInChI=1S/C18H23N9/c1-2-7-16-23-17(26(12-3-8-19)13-4-9-20)25-18(24-16)27(14-5-10-21)15-6-11-22/h2-7,12-15H2,1H3
InChIKeyNFBOYLZSEPWYHH-UHFFFAOYSA-N
XLogP2.09
TPSA140.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile
CID 87105342
3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile
CID 112746068
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80829691
3-[methyl-[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80945818
3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80934943
3-[[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 80814007
3-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-methylpropyl)amino]propanenitrile
CID 62864840
3-[ethyl-(4-ethyl-1,3-thiazol-2-yl)amino]propanenitrile
CID 62961171
3-[ethyl-[6-(ethylamino)-2-pyridinyl]amino]propanenitrile
CID 80806487
2-N-ethyl-2-N-(2-methoxyethyl)-6-propyl-1,3,5-triazine-2,4-diamine
CID 112746069
3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 80787973
3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile
CID 64624729

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile (CID 14022347) is 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile is CCCc1nc(N(CCC#N)CCC#N)nc(N(CCC#N)CCC#N)n1.
What is the InChIKey of 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is NFBOYLZSEPWYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9/c1-2-7-16-23-17(26(12-3-8-19)13-4-9-20)25-18(24-16)27(14-5-10-21)15-6-11-22/h2-7,12-15H2,1H3.
What are the key properties of 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 365.45 g/mol, XLogP of 2.09, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(2-cyanoethyl)amino]-6-propyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 14022347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).