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

C27H32N4O4 — CID 3456496

IUPAC1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccc(OCc3ccccc3)c2)C2=C1CN(CCCN1CCOCC1)C2=O
InChIInChI=1S/C27H32N4O4/c1-29-23-18-31(12-6-11-30-13-15-34-16-14-30)26(32)24(23)25(28-27(29)33)21-9-5-10-22(17-21)35-19-20-7-3-2-4-8-20/h2-5,7-10,17,25H,6,11-16,18-19H2,1H3,(H,28,33)
InChIKeyPYVCVTMYLQCALE-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.78
Rot. Bonds8

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

1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 3456496) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID3456496
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccc(OCc3ccccc3)c2)C2=C1CN(CCCN1CCOCC1)C2=O
InChIInChI=1S/C27H32N4O4/c1-29-23-18-31(12-6-11-30-13-15-34-16-14-30)26(32)24(23)25(28-27(29)33)21-9-5-10-22(17-21)35-19-20-7-3-2-4-8-20/h2-5,7-10,17,25H,6,11-16,18-19H2,1H3,(H,28,33)
InChIKeyPYVCVTMYLQCALE-UHFFFAOYSA-N
XLogP2.78
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789230
(4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 92956633
6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3248321
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202205
1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5100688
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6168108
(4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93116654
1-methyl-6-(2-morpholin-4-ylethyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4524642
(4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 92951556
(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112342
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4634248
(4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93116656

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 3456496) is 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2cccc(OCc3ccccc3)c2)C2=C1CN(CCCN1CCOCC1)C2=O.
What is the InChIKey of 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is PYVCVTMYLQCALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-29-23-18-31(12-6-11-30-13-15-34-16-14-30)26(32)24(23)25(28-27(29)33)21-9-5-10-22(17-21)35-19-20-7-3-2-4-8-20/h2-5,7-10,17,25H,6,11-16,18-19H2,1H3,(H,28,33).
What are the key properties of 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 476.58 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 3456496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).