5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

C18H23ClN6O — CID 56659947

IUPAC5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCC(CC)Nc1cc(N(C)c2ccc(OC)cc2Cl)nc2ncnn12
InChIInChI=1S/C18H23ClN6O/c1-5-12(6-2)22-17-10-16(23-18-20-11-21-25(17)18)24(3)15-8-7-13(26-4)9-14(15)19/h7-12,22H,5-6H2,1-4H3
InChIKeyYYBQBSADJQMMBT-UHFFFAOYSA-N
MW374.88 g/mol
LogP4.15
Rot. Bonds7

About 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 56659947) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID56659947
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC Name5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCC(CC)Nc1cc(N(C)c2ccc(OC)cc2Cl)nc2ncnn12
InChIInChI=1S/C18H23ClN6O/c1-5-12(6-2)22-17-10-16(23-18-20-11-21-25(17)18)24(3)15-8-7-13(26-4)9-14(15)19/h7-12,22H,5-6H2,1-4H3
InChIKeyYYBQBSADJQMMBT-UHFFFAOYSA-N
XLogP4.15
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (CID 56659947) is 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is CCC(CC)Nc1cc(N(C)c2ccc(OC)cc2Cl)nc2ncnn12.
What is the InChIKey of 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is YYBQBSADJQMMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O/c1-5-12(6-2)22-17-10-16(23-18-20-11-21-25(17)18)24(3)15-8-7-13(26-4)9-14(15)19/h7-12,22H,5-6H2,1-4H3.
What are the key properties of 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 374.88 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chloro-4-methoxyphenyl)-5-N-methyl-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 56659947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).