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

C22H23N3O5 — CID 5127005

IUPAC5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O5/c1-28-16-7-4-13(10-18(16)29-2)19-15-6-5-14(27)11-17(15)30-22-20(19)21(23)25(12-24-22)8-3-9-26/h4-7,10-12,19,23,26-27H,3,8-9H2,1-2H3/b23-21-
InChIKeyVFKGGJGVMFFPGM-LNVKXUELSA-N
MW409.44 g/mol
LogP2.75
Rot. Bonds6

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

5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol (PubChem CID 5127005) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol
PubChem CID5127005
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O5/c1-28-16-7-4-13(10-18(16)29-2)19-15-6-5-14(27)11-17(15)30-22-20(19)21(23)25(12-24-22)8-3-9-26/h4-7,10-12,19,23,26-27H,3,8-9H2,1-2H3/b23-21-
InChIKeyVFKGGJGVMFFPGM-LNVKXUELSA-N
XLogP2.75
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol (CID 5127005) is 5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol is [H]/N=c1/c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccc(OC)c(OC)c1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
The InChIKey is VFKGGJGVMFFPGM-LNVKXUELSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-28-16-7-4-13(10-18(16)29-2)19-15-6-5-14(27)11-17(15)30-22-20(19)21(23)25(12-24-22)8-3-9-26/h4-7,10-12,19,23,26-27H,3,8-9H2,1-2H3/b23-21-.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol has a molecular weight of 409.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol is sourced from PubChem (CID 5127005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).