4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C19H17N3O4 — CID 4917496

IUPAC4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1ccc(O)cc1)C2=O
InChIInChI=1S/C19H17N3O4/c1-21-15-10-22(12-4-8-14(24)9-5-12)18(25)16(15)17(20-19(21)26)11-2-6-13(23)7-3-11/h2-9,17,23-24H,10H2,1H3,(H,20,26)
InChIKeyPNVQJOUZGQHAHV-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.09
Rot. Bonds2

About 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4917496) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID4917496
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1ccc(O)cc1)C2=O
InChIInChI=1S/C19H17N3O4/c1-21-15-10-22(12-4-8-14(24)9-5-12)18(25)16(15)17(20-19(21)26)11-2-6-13(23)7-3-11/h2-9,17,23-24H,10H2,1H3,(H,20,26)
InChIKeyPNVQJOUZGQHAHV-UHFFFAOYSA-N
XLogP2.09
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4917496) is 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1ccc(O)cc1)C2=O.
What is the InChIKey of 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is PNVQJOUZGQHAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-21-15-10-22(12-4-8-14(24)9-5-12)18(25)16(15)17(20-19(21)26)11-2-6-13(23)7-3-11/h2-9,17,23-24H,10H2,1H3,(H,20,26).
What are the key properties of 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 351.36 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4917496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).