5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C21H22BrN3O5 — CID 118905462

IUPAC5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOCc1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C21H22BrN3O5/c1-26-12-13-7-5-6-8-16(13)30-20-15(22)11-23-21(25-20)24-14-9-17(27-2)19(29-4)18(10-14)28-3/h5-11H,12H2,1-4H3,(H,23,24,25)
InChIKeyDLXLNRQXGBVQNV-UHFFFAOYSA-N
MW476.33 g/mol
LogP4.95
Rot. Bonds9

About 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 118905462) has the molecular formula C21H22BrN3O5 and a molecular weight of 476.33 g/mol. Its IUPAC name is 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID118905462
Molecular FormulaC21H22BrN3O5
Molecular Weight476.33 g/mol
Exact Mass475.07
IUPAC Name5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOCc1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C21H22BrN3O5/c1-26-12-13-7-5-6-8-16(13)30-20-15(22)11-23-21(25-20)24-14-9-17(27-2)19(29-4)18(10-14)28-3/h5-11H,12H2,1-4H3,(H,23,24,25)
InChIKeyDLXLNRQXGBVQNV-UHFFFAOYSA-N
XLogP4.95
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 64942
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CID 9888491
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CID 15550319
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CID 15956126
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CID 18545623
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CID 18545643
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 118905462) is 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is COCc1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.
What is the InChIKey of 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is DLXLNRQXGBVQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O5/c1-26-12-13-7-5-6-8-16(13)30-20-15(22)11-23-21(25-20)24-14-9-17(27-2)19(29-4)18(10-14)28-3/h5-11H,12H2,1-4H3,(H,23,24,25).
What are the key properties of 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 476.33 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(methoxymethyl)phenoxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 118905462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).