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

C14H14ClN3O2 — CID 9267882

IUPAC(4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCN1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2
InChIInChI=1S/C14H14ClN3O2/c1-2-18-7-10-11(13(18)19)12(17-14(20)16-10)8-5-3-4-6-9(8)15/h3-6,12H,2,7H2,1H3,(H2,16,17,20)/t12-/m1/s1
InChIKeyDTQZJBZKSTWZLM-GFCCVEGCSA-N
MW291.74 g/mol
LogP1.81
Rot. Bonds2

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

(4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 9267882) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID9267882
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name(4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCN1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2
InChIInChI=1S/C14H14ClN3O2/c1-2-18-7-10-11(13(18)19)12(17-14(20)16-10)8-5-3-4-6-9(8)15/h3-6,12H,2,7H2,1H3,(H2,16,17,20)/t12-/m1/s1
InChIKeyDTQZJBZKSTWZLM-GFCCVEGCSA-N
XLogP1.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547375
6-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995165
4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16874690
(4R)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344542
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344544
(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
4-(2,3-dimethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580736
6-(2-methylpropyl)-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 17460697
4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955727
(4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099509
6-butyl-4-(2-chlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24715649

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 9267882) is (4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CCN1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is DTQZJBZKSTWZLM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-2-18-7-10-11(13(18)19)12(17-14(20)16-10)8-5-3-4-6-9(8)15/h3-6,12H,2,7H2,1H3,(H2,16,17,20)/t12-/m1/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 291.74 g/mol, XLogP of 1.81, 2 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-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 9267882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).