(4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C20H18ClN3O2 — CID 42547375

IUPAC(4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(CCc3ccccc3)C2)[C@@H](c2ccccc2Cl)N1
InChIInChI=1S/C20H18ClN3O2/c21-15-9-5-4-8-14(15)18-17-16(22-20(26)23-18)12-24(19(17)25)11-10-13-6-2-1-3-7-13/h1-9,18H,10-12H2,(H2,22,23,26)/t18-/m1/s1
InChIKeyWPACVMPBJINHEJ-GOSISDBHSA-N
MW367.84 g/mol
LogP3.03
Rot. Bonds4

About (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42547375) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42547375
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name(4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(CCc3ccccc3)C2)[C@@H](c2ccccc2Cl)N1
InChIInChI=1S/C20H18ClN3O2/c21-15-9-5-4-8-14(15)18-17-16(22-20(26)23-18)12-24(19(17)25)11-10-13-6-2-1-3-7-13/h1-9,18H,10-12H2,(H2,22,23,26)/t18-/m1/s1
InChIKeyWPACVMPBJINHEJ-GOSISDBHSA-N
XLogP3.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16874690
(4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9267882
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
(4S)-4-(4-chlorophenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813720
4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16874716
(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014590
6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42956174
(4R)-4-(3-fluorophenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547510
6-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995165
(4R)-4-(3,4-dimethoxyphenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099481
(4S)-6-(3-methoxypropyl)-4-(2-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099431
6-pentyl-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955724

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42547375) is (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is O=C1NC2=C(C(=O)N(CCc3ccccc3)C2)[C@@H](c2ccccc2Cl)N1.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is WPACVMPBJINHEJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c21-15-9-5-4-8-14(15)18-17-16(22-20(26)23-18)12-24(19(17)25)11-10-13-6-2-1-3-7-13/h1-9,18H,10-12H2,(H2,22,23,26)/t18-/m1/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 367.84 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42547375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).