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

C15H16BrN3O2 — CID 9120647

IUPAC(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCN1CC2=C(C1=O)[C@H](c1ccc(Br)cc1)NC(=O)N2
InChIInChI=1S/C15H16BrN3O2/c1-2-7-19-8-11-12(14(19)20)13(18-15(21)17-11)9-3-5-10(16)6-4-9/h3-6,13H,2,7-8H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeySQUYPKGDEOMNSQ-ZDUSSCGKSA-N
MW350.22 g/mol
LogP2.31
Rot. Bonds3

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

(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 9120647) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is (4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID9120647
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCN1CC2=C(C1=O)[C@H](c1ccc(Br)cc1)NC(=O)N2
InChIInChI=1S/C15H16BrN3O2/c1-2-7-19-8-11-12(14(19)20)13(18-15(21)17-11)9-3-5-10(16)6-4-9/h3-6,13H,2,7-8H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeySQUYPKGDEOMNSQ-ZDUSSCGKSA-N
XLogP2.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120648
4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955747
4-(4-bromophenyl)-6-(2-hydroxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995161
4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955727
(4S)-6-butyl-4-(4-hydroxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854152
(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014627
6-pentyl-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955724
(4S)-6-butyl-4-(4-ethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854181
(4R)-4-(4-chlorophenyl)-6-(2-hydroxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387700
4-(4-fluorophenyl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16676079
4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955729
(4S)-4-(4-chlorophenyl)-6-(3-hydroxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854145

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 9120647) is (4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CCCN1CC2=C(C1=O)[C@H](c1ccc(Br)cc1)NC(=O)N2.
What is the InChIKey of (4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is SQUYPKGDEOMNSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-2-7-19-8-11-12(14(19)20)13(18-15(21)17-11)9-3-5-10(16)6-4-9/h3-6,13H,2,7-8H2,1H3,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of (4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 350.22 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 9120647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).