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

C21H21N3O2 — CID 7144798

IUPAC(4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC[C@H](c1ccccc1)N1CC2=C(C1=O)[C@H](c1ccccc1)NC(=O)N2C
InChIInChI=1S/C21H21N3O2/c1-14(15-9-5-3-6-10-15)24-13-17-18(20(24)25)19(22-21(26)23(17)2)16-11-7-4-8-12-16/h3-12,14,19H,13H2,1-2H3,(H,22,26)/t14-,19+/m1/s1
InChIKeyTUOUVVDOKGETQJ-KUHUBIRLSA-N
MW347.42 g/mol
LogP3.24
Rot. Bonds3

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

(4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7144798) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7144798
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC[C@H](c1ccccc1)N1CC2=C(C1=O)[C@H](c1ccccc1)NC(=O)N2C
InChIInChI=1S/C21H21N3O2/c1-14(15-9-5-3-6-10-15)24-13-17-18(20(24)25)19(22-21(26)23(17)2)16-11-7-4-8-12-16/h3-12,14,19H,13H2,1-2H3,(H,22,26)/t14-,19+/m1/s1
InChIKeyTUOUVVDOKGETQJ-KUHUBIRLSA-N
XLogP3.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-1-methyl-4,6-diphenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 755556
N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide
CID 42818696
4-methyl-2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-methylpropyl)pentanamide
CID 42818648
(4R)-1-methyl-6-[(2R)-3-methylbutan-2-yl]-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7330778
2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 42818646
(4S)-1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 704048
1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 620757
(4R)-6-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112372
6-cyclopropyl-1-methyl-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789288
1-methyl-4-(4-methylphenyl)-6-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16765132
(4S)-6-(3-hydroxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 701708
(2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide
CID 93136248

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7144798) is (4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C[C@H](c1ccccc1)N1CC2=C(C1=O)[C@H](c1ccccc1)NC(=O)N2C.
What is the InChIKey of (4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is TUOUVVDOKGETQJ-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14(15-9-5-3-6-10-15)24-13-17-18(20(24)25)19(22-21(26)23(17)2)16-11-7-4-8-12-16/h3-12,14,19H,13H2,1-2H3,(H,22,26)/t14-,19+/m1/s1.
What are the key properties of (4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 347.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7144798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).