5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

C19H25N7O3 — CID 134427541

IUPAC5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCCn1cc(CCOc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)nn1
InChIInChI=1S/C19H25N7O3/c1-4-26-11-14(24-25-26)5-6-29-17-15(27-2)8-12(9-16(17)28-3)7-13-10-22-19(21)23-18(13)20/h8-11H,4-7H2,1-3H3,(H4,20,21,22,23)
InChIKeyIMYGFIQDSPVVOP-UHFFFAOYSA-N
MW399.46 g/mol
LogP1.48
Rot. Bonds9

About 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 134427541) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID134427541
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Name5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCCn1cc(CCOc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)nn1
InChIInChI=1S/C19H25N7O3/c1-4-26-11-14(24-25-26)5-6-29-17-15(27-2)8-12(9-16(17)28-3)7-13-10-22-19(21)23-18(13)20/h8-11H,4-7H2,1-3H3,(H4,20,21,22,23)
InChIKeyIMYGFIQDSPVVOP-UHFFFAOYSA-N
XLogP1.48
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 134427541) is 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is CCn1cc(CCOc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)nn1.
What is the InChIKey of 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is IMYGFIQDSPVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-4-26-11-14(24-25-26)5-6-29-17-15(27-2)8-12(9-16(17)28-3)7-13-10-22-19(21)23-18(13)20/h8-11H,4-7H2,1-3H3,(H4,20,21,22,23).
What are the key properties of 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 399.46 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134427541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).