3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one

C26H31N5O5 — CID 22636845

IUPAC3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(N2CC(COC)OC2=O)cc1
InChIInChI=1S/C26H31N5O5/c1-4-34-21-11-16(10-18-13-29-25(28)30-24(18)27)12-22(35-5-2)23(21)17-6-8-19(9-7-17)31-14-20(15-33-3)36-26(31)32/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H4,27,28,29,30)
InChIKeyHOMPGDCDRMQVNW-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.67
Rot. Bonds10

About 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one

3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 22636845) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
PubChem CID22636845
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(N2CC(COC)OC2=O)cc1
InChIInChI=1S/C26H31N5O5/c1-4-34-21-11-16(10-18-13-29-25(28)30-24(18)27)12-22(35-5-2)23(21)17-6-8-19(9-7-17)31-14-20(15-33-3)36-26(31)32/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H4,27,28,29,30)
InChIKeyHOMPGDCDRMQVNW-UHFFFAOYSA-N
XLogP3.67
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one (CID 22636845) is 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one is CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(N2CC(COC)OC2=O)cc1.
What is the InChIKey of 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is HOMPGDCDRMQVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-4-34-21-11-16(10-18-13-29-25(28)30-24(18)27)12-22(35-5-2)23(21)17-6-8-19(9-7-17)31-14-20(15-33-3)36-26(31)32/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H4,27,28,29,30).
What are the key properties of 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 493.56 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 22636845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).