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

C20H19N3O3 — CID 40961227

IUPAC(4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc(N2CC3=C(C2=O)[C@H](c2ccc(O)cc2)NC(=O)N3C)cc1
InChIInChI=1S/C20H19N3O3/c1-12-3-7-14(8-4-12)23-11-16-17(19(23)25)18(21-20(26)22(16)2)13-5-9-15(24)10-6-13/h3-10,18,24H,11H2,1-2H3,(H,21,26)/t18-/m0/s1
InChIKeyCKWWIHPYLMKPFB-SFHVURJKSA-N
MW349.39 g/mol
LogP2.70
Rot. Bonds2

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

(4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 40961227) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID40961227
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc(N2CC3=C(C2=O)[C@H](c2ccc(O)cc2)NC(=O)N3C)cc1
InChIInChI=1S/C20H19N3O3/c1-12-3-7-14(8-4-12)23-11-16-17(19(23)25)18(21-20(26)22(16)2)13-5-9-15(24)10-6-13/h3-10,18,24H,11H2,1-2H3,(H,21,26)/t18-/m0/s1
InChIKeyCKWWIHPYLMKPFB-SFHVURJKSA-N
XLogP2.70
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-fluorophenyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16765127
(4S)-1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 704048
1-methyl-4-(4-methylphenyl)-6-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16765132
1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 620757
ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 42582959
(4R)-4-(4-hydroxyphenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 1414937
(4R)-1-methyl-4,6-diphenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 755556
(4S)-1-methyl-4-(4-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 26413851
(4S)-6-(3-hydroxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 701708
(4S)-6-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 26433492
(4R)-4-(2-methoxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7328046
(4S)-6-(4-ethylphenyl)-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7347474

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 40961227) is (4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is Cc1ccc(N2CC3=C(C2=O)[C@H](c2ccc(O)cc2)NC(=O)N3C)cc1.
What is the InChIKey of (4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is CKWWIHPYLMKPFB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12-3-7-14(8-4-12)23-11-16-17(19(23)25)18(21-20(26)22(16)2)13-5-9-15(24)10-6-13/h3-10,18,24H,11H2,1-2H3,(H,21,26)/t18-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 349.39 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 40961227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).