(4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

About (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93115621) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name	(4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID	93115621
Molecular Formula	C28H26N4O3
Molecular Weight	466.54 g/mol
Exact Mass	466.20
IUPAC Name	(4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILES	C=CCN1C(=O)N[C@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(Cc1ccncc1)C2=O
InChI	InChI=1S/C28H26N4O3/c1-2-15-32-24-18-31(17-20-11-13-29-14-12-20)27(33)25(24)26(30-28(32)34)22-9-6-10-23(16-22)35-19-21-7-4-3-5-8-21/h2-14,16,26H,1,15,17-19H2,(H,30,34)/t26-/m1/s1
InChIKey	HHGKCFRJWUEQNL-AREMUKBSSA-N
XLogP	4.21
TPSA	74.77 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93115621) is (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(Cc1ccncc1)C2=O.

What is the InChIKey of (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is HHGKCFRJWUEQNL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-2-15-32-24-18-31(17-20-11-13-29-14-12-20)27(33)25(24)26(30-28(32)34)22-9-6-10-23(16-22)35-19-21-7-4-3-5-8-21/h2-14,16,26H,1,15,17-19H2,(H,30,34)/t26-/m1/s1.

What are the key properties of (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 466.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93115621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).