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

C25H21N3O3 — CID 3253131

IUPAC3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1C2c1ccc(OC)cc1
InChIInChI=1S/C25H21N3O3/c1-30-19-10-7-17(8-11-19)22-20-12-9-18(29)13-21(20)31-25-23(22)24(26)28(15-27-25)14-16-5-3-2-4-6-16/h2-13,15,22,26,29H,14H2,1H3/b26-24-
InChIKeyFLMRFTRJIDKRJL-LCUIJRPUSA-N
MW411.46 g/mol
LogP4.41
Rot. Bonds4

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

3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol (PubChem CID 3253131) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol.

Molecular Properties

Compound Name3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
PubChem CID3253131
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1C2c1ccc(OC)cc1
InChIInChI=1S/C25H21N3O3/c1-30-19-10-7-17(8-11-19)22-20-12-9-18(29)13-21(20)31-25-23(22)24(26)28(15-27-25)14-16-5-3-2-4-6-16/h2-13,15,22,26,29H,14H2,1H3/b26-24-
InChIKeyFLMRFTRJIDKRJL-LCUIJRPUSA-N
XLogP4.41
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
The IUPAC name of 3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol (CID 3253131) is 3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol.
What is the SMILES notation for 3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
The canonical SMILES for 3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol is [H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1C2c1ccc(OC)cc1.
What is the InChIKey of 3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
The InChIKey is FLMRFTRJIDKRJL-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-30-19-10-7-17(8-11-19)22-20-12-9-18(29)13-21(20)31-25-23(22)24(26)28(15-27-25)14-16-5-3-2-4-6-16/h2-13,15,22,26,29H,14H2,1H3/b26-24-.
What are the key properties of 3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol has a molecular weight of 411.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol is sourced from PubChem (CID 3253131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).