(3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

C22H21N3O4 — CID 56760603

IUPAC(3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
SMILESCOc1ccc(Cc2ncc3c(n2)CN(C(=O)c2ccc(OC)c(O)c2)C3)cc1
InChIInChI=1S/C22H21N3O4/c1-28-17-6-3-14(4-7-17)9-21-23-11-16-12-25(13-18(16)24-21)22(27)15-5-8-20(29-2)19(26)10-15/h3-8,10-11,26H,9,12-13H2,1-2H3
InChIKeySYNNGVWMRYJMTG-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.95
Rot. Bonds5

About (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

(3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 56760603) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
PubChem CID56760603
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
SMILESCOc1ccc(Cc2ncc3c(n2)CN(C(=O)c2ccc(OC)c(O)c2)C3)cc1
InChIInChI=1S/C22H21N3O4/c1-28-17-6-3-14(4-7-17)9-21-23-11-16-12-25(13-18(16)24-21)22(27)15-5-8-20(29-2)19(26)10-15/h3-8,10-11,26H,9,12-13H2,1-2H3
InChIKeySYNNGVWMRYJMTG-UHFFFAOYSA-N
XLogP2.95
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-1-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 56741766
(2-ethylphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56743653
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-(4-methoxyphenyl)butan-1-one
CID 56754045
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79673450
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
7-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-3-methylquinazolin-4-one
CID 56740493
5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine
CID 146042679
(3-hydroxy-4-methoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 79673435
[4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732443
N-ethyl-6-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N-methylpyrimidin-4-amine
CID 56748311
(3-hydroxy-4-methoxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114172346
[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 997986

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The IUPAC name of (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 56760603) is (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is COc1ccc(Cc2ncc3c(n2)CN(C(=O)c2ccc(OC)c(O)c2)C3)cc1.
What is the InChIKey of (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The InChIKey is SYNNGVWMRYJMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-28-17-6-3-14(4-7-17)9-21-23-11-16-12-25(13-18(16)24-21)22(27)15-5-8-20(29-2)19(26)10-15/h3-8,10-11,26H,9,12-13H2,1-2H3.
What are the key properties of (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
(3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 391.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 56760603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).