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

C20H22ClN3O2 — CID 42099426

IUPAC(4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(CCC3=CCCCC3)C2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C20H22ClN3O2/c21-15-8-6-14(7-9-15)18-17-16(22-20(26)23-18)12-24(19(17)25)11-10-13-4-2-1-3-5-13/h4,6-9,18H,1-3,5,10-12H2,(H2,22,23,26)/t18-/m0/s1
InChIKeyXSHMHNRSLPPJCW-SFHVURJKSA-N
MW371.87 g/mol
LogP3.68
Rot. Bonds4

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

(4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42099426) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42099426
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name(4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(CCC3=CCCCC3)C2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C20H22ClN3O2/c21-15-8-6-14(7-9-15)18-17-16(22-20(26)23-18)12-24(19(17)25)11-10-13-4-2-1-3-5-13/h4,6-9,18H,1-3,5,10-12H2,(H2,22,23,26)/t18-/m0/s1
InChIKeyXSHMHNRSLPPJCW-SFHVURJKSA-N
XLogP3.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(4-chlorophenyl)-6-(3-hydroxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854145
(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387699
4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955727
(4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547442
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120647
4-(4-fluorophenyl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16676079
(4R)-4-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387770
4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955747
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
(4R)-4-phenyl-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387685

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42099426) is (4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is O=C1NC2=C(C(=O)N(CCC3=CCCCC3)C2)[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is XSHMHNRSLPPJCW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-15-8-6-14(7-9-15)18-17-16(22-20(26)23-18)12-24(19(17)25)11-10-13-4-2-1-3-5-13/h4,6-9,18H,1-3,5,10-12H2,(H2,22,23,26)/t18-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 371.87 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42099426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).