5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

C18H22FN7O3 — CID 134427551

IUPAC5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCc1cn(C[18F])nn1
InChIInChI=1S/C18H22FN7O3/c1-27-14-6-11(5-12-8-22-18(21)23-17(12)20)7-15(28-2)16(14)29-4-3-13-9-26(10-19)25-24-13/h6-9H,3-5,10H2,1-2H3,(H4,20,21,22,23)/i19-1
InChIKeyIYFUJUIUXYPSTK-AWDFDDCISA-N
MW402.42 g/mol
LogP1.39
Rot. Bonds9

About 5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 134427551) has the molecular formula C18H22FN7O3 and a molecular weight of 402.42 g/mol. Its IUPAC name is 5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID134427551
Molecular FormulaC18H22FN7O3
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCc1cn(C[18F])nn1
InChIInChI=1S/C18H22FN7O3/c1-27-14-6-11(5-12-8-22-18(21)23-17(12)20)7-15(28-2)16(14)29-4-3-13-9-26(10-19)25-24-13/h6-9H,3-5,10H2,1-2H3,(H4,20,21,22,23)/i19-1
InChIKeyIYFUJUIUXYPSTK-AWDFDDCISA-N
XLogP1.39
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 134427541
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633
5-[[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 71650296
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 165180336
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 11403887
1,3-oxazole;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 67721896
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 134427551) is 5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCc1cn(C[18F])nn1.
What is the InChIKey of 5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is IYFUJUIUXYPSTK-AWDFDDCISA-N. The full InChI is InChI=1S/C18H22FN7O3/c1-27-14-6-11(5-12-8-22-18(21)23-17(12)20)7-15(28-2)16(14)29-4-3-13-9-26(10-19)25-24-13/h6-9H,3-5,10H2,1-2H3,(H4,20,21,22,23)/i19-1.
What are the key properties of 5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-[2-[1-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 402.42 g/mol, XLogP of 1.39, 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-((18F)fluoromethyl)triazol-4-yl]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134427551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).