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

C21H21N3O4 — CID 4254531

IUPAC3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccc(OC)cc1
InChIInChI=1S/C21H21N3O4/c1-27-15-6-3-13(4-7-15)18-16-8-5-14(26)11-17(16)28-21-19(18)20(22)24(12-23-21)9-2-10-25/h3-8,11-12,18,22,25-26H,2,9-10H2,1H3/b22-20-
InChIKeyCWTCVTRGYVNVBJ-XDOYNYLZSA-N
MW379.42 g/mol
LogP2.75
Rot. Bonds5

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

3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol (PubChem CID 4254531) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
PubChem CID4254531
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccc(OC)cc1
InChIInChI=1S/C21H21N3O4/c1-27-15-6-3-13(4-7-15)18-16-8-5-14(26)11-17(16)28-21-19(18)20(22)24(12-23-21)9-2-10-25/h3-8,11-12,18,22,25-26H,2,9-10H2,1H3/b22-20-
InChIKeyCWTCVTRGYVNVBJ-XDOYNYLZSA-N
XLogP2.75
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
The IUPAC name of 3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol (CID 4254531) is 3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol.
What is the SMILES notation for 3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
The canonical SMILES for 3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol is [H]/N=c1/c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccc(OC)cc1.
What is the InChIKey of 3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
The InChIKey is CWTCVTRGYVNVBJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-15-6-3-13(4-7-15)18-16-8-5-14(26)11-17(16)28-21-19(18)20(22)24(12-23-21)9-2-10-25/h3-8,11-12,18,22,25-26H,2,9-10H2,1H3/b22-20-.
What are the key properties of 3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol?
3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol has a molecular weight of 379.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-4-imino-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-8-ol is sourced from PubChem (CID 4254531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).