3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one

C25H29N3O4 — CID 58990372

IUPAC3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one
SMILESCOc1ccc(CCNc2cc(-c3cccc(OC(C)(C)C(C)=O)c3)nc(OC)n2)cc1
InChIInChI=1S/C25H29N3O4/c1-17(29)25(2,3)32-21-8-6-7-19(15-21)22-16-23(28-24(27-22)31-5)26-14-13-18-9-11-20(30-4)12-10-18/h6-12,15-16H,13-14H2,1-5H3,(H,26,27,28)
InChIKeyRXEUMLIWFCMJLA-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.56
Rot. Bonds10

About 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one

3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one (PubChem CID 58990372) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one
PubChem CID58990372
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one
SMILESCOc1ccc(CCNc2cc(-c3cccc(OC(C)(C)C(C)=O)c3)nc(OC)n2)cc1
InChIInChI=1S/C25H29N3O4/c1-17(29)25(2,3)32-21-8-6-7-19(15-21)22-16-23(28-24(27-22)31-5)26-14-13-18-9-11-20(30-4)12-10-18/h6-12,15-16H,13-14H2,1-5H3,(H,26,27,28)
InChIKeyRXEUMLIWFCMJLA-UHFFFAOYSA-N
XLogP4.56
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one
CID 67962826
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine
CID 143652183
N-ethyl-3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 69074310
[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol
CID 67962810
2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile
CID 53321838
2-methoxy-6-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 141138699
4-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-methylbenzamide
CID 143652230
acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine
CID 143652148
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrimidin-4-amine
CID 11625845
N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide
CID 143218984
2-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenol
CID 135509970
ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate
CID 143652237

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one (CID 58990372) is 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one is COc1ccc(CCNc2cc(-c3cccc(OC(C)(C)C(C)=O)c3)nc(OC)n2)cc1.
What is the InChIKey of 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one?
The InChIKey is RXEUMLIWFCMJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17(29)25(2,3)32-21-8-6-7-19(15-21)22-16-23(28-24(27-22)31-5)26-14-13-18-9-11-20(30-4)12-10-18/h6-12,15-16H,13-14H2,1-5H3,(H,26,27,28).
What are the key properties of 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one?
3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one has a molecular weight of 435.52 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 58990372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).