ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C20H35N7O2 — CID 46094588

IUPACethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2ncnn2c1N(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C20H35N7O2/c1-7-29-18(28)14-17-16(2)23-20-21-15-22-27(20)19(17)26(12-8-10-24(3)4)13-9-11-25(5)6/h15H,7-14H2,1-6H3
InChIKeyCKODDEFBHNTRBV-UHFFFAOYSA-N
MW405.55 g/mol
LogP1.25
Rot. Bonds12

About ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 46094588) has the molecular formula C20H35N7O2 and a molecular weight of 405.55 g/mol. Its IUPAC name is ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID46094588
Molecular FormulaC20H35N7O2
Molecular Weight405.55 g/mol
Exact Mass405.29
IUPAC Nameethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2ncnn2c1N(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C20H35N7O2/c1-7-29-18(28)14-17-16(2)23-20-21-15-22-27(20)19(17)26(12-8-10-24(3)4)13-9-11-25(5)6/h15H,7-14H2,1-6H3
InChIKeyCKODDEFBHNTRBV-UHFFFAOYSA-N
XLogP1.25
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 46094588) is ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2ncnn2c1N(CCCN(C)C)CCCN(C)C.
What is the InChIKey of ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is CKODDEFBHNTRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O2/c1-7-29-18(28)14-17-16(2)23-20-21-15-22-27(20)19(17)26(12-8-10-24(3)4)13-9-11-25(5)6/h15H,7-14H2,1-6H3.
What are the key properties of ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 405.55 g/mol, XLogP of 1.25, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[bis[3-(dimethylamino)propyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 46094588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).