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

C26H23N3O4 — CID 3995011

IUPAC3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H23N3O4/c1-31-20-11-8-17(12-22(20)32-2)23-19-10-9-18(30)13-21(19)33-26-24(23)25(27)29(15-28-26)14-16-6-4-3-5-7-16/h3-13,15,23,27,30H,14H2,1-2H3/b27-25-
InChIKeyOLZRSSHGJOSZME-RFBIWTDZSA-N
MW441.49 g/mol
LogP4.42
Rot. Bonds5

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

3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol (PubChem CID 3995011) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol.

Molecular Properties

Compound Name3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol
PubChem CID3995011
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H23N3O4/c1-31-20-11-8-17(12-22(20)32-2)23-19-10-9-18(30)13-21(19)33-26-24(23)25(27)29(15-28-26)14-16-6-4-3-5-7-16/h3-13,15,23,27,30H,14H2,1-2H3/b27-25-
InChIKeyOLZRSSHGJOSZME-RFBIWTDZSA-N
XLogP4.42
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
The IUPAC name of 3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol (CID 3995011) is 3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol.
What is the SMILES notation for 3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
The canonical SMILES for 3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol is [H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1C2c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
The InChIKey is OLZRSSHGJOSZME-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-31-20-11-8-17(12-22(20)32-2)23-19-10-9-18(30)13-21(19)33-26-24(23)25(27)29(15-28-26)14-16-6-4-3-5-7-16/h3-13,15,23,27,30H,14H2,1-2H3/b27-25-.
What are the key properties of 3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol has a molecular weight of 441.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3,4-dimethoxyphenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol is sourced from PubChem (CID 3995011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).