3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol

C28H27N3O5 — CID 3386273

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1CCc1ccc(OC)c(OC)c1)Oc1cc(O)ccc1C2c1ccc(OC)cc1
InChIInChI=1S/C28H27N3O5/c1-33-20-8-5-18(6-9-20)25-21-10-7-19(32)15-23(21)36-28-26(25)27(29)31(16-30-28)13-12-17-4-11-22(34-2)24(14-17)35-3/h4-11,14-16,25,29,32H,12-13H2,1-3H3/b29-27-
InChIKeyBCNIIKMPEBRMQZ-OHYPFYFLSA-N
MW485.54 g/mol
LogP4.62
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol

3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol (PubChem CID 3386273) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
PubChem CID3386273
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1CCc1ccc(OC)c(OC)c1)Oc1cc(O)ccc1C2c1ccc(OC)cc1
InChIInChI=1S/C28H27N3O5/c1-33-20-8-5-18(6-9-20)25-21-10-7-19(32)15-23(21)36-28-26(25)27(29)31(16-30-28)13-12-17-4-11-22(34-2)24(14-17)35-3/h4-11,14-16,25,29,32H,12-13H2,1-3H3/b29-27-
InChIKeyBCNIIKMPEBRMQZ-OHYPFYFLSA-N
XLogP4.62
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol (CID 3386273) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol is [H]/N=c1/c2c(ncn1CCc1ccc(OC)c(OC)c1)Oc1cc(O)ccc1C2c1ccc(OC)cc1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
The InChIKey is BCNIIKMPEBRMQZ-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-33-20-8-5-18(6-9-20)25-21-10-7-19(32)15-23(21)36-28-26(25)27(29)31(16-30-28)13-12-17-4-11-22(34-2)24(14-17)35-3/h4-11,14-16,25,29,32H,12-13H2,1-3H3/b29-27-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol has a molecular weight of 485.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol is sourced from PubChem (CID 3386273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).