(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C17H21N3O3 — CID 41014627

IUPAC(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCCN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2
InChIInChI=1S/C17H21N3O3/c1-2-3-4-9-20-10-13-14(16(20)22)15(19-17(23)18-13)11-5-7-12(21)8-6-11/h5-8,15,21H,2-4,9-10H2,1H3,(H2,18,19,23)/t15-/m1/s1
InChIKeyNIIQHPAIOYEDKQ-OAHLLOKOSA-N
MW315.37 g/mol
LogP2.03
Rot. Bonds5

About (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 41014627) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID41014627
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCCN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2
InChIInChI=1S/C17H21N3O3/c1-2-3-4-9-20-10-13-14(16(20)22)15(19-17(23)18-13)11-5-7-12(21)8-6-11/h5-8,15,21H,2-4,9-10H2,1H3,(H2,18,19,23)/t15-/m1/s1
InChIKeyNIIQHPAIOYEDKQ-OAHLLOKOSA-N
XLogP2.03
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-6-butyl-4-(4-hydroxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854152
4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955727
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
(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120647
(4R)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120648
(4S)-4-(4-chlorophenyl)-6-(3-hydroxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854145
4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955729
4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955747
(4R)-4-(4-chlorophenyl)-6-(2-hydroxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387700
(4S)-4-(4-ethoxyphenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014600
(4S)-4-(4-hydroxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099454

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 41014627) is (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CCCCCN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2.
What is the InChIKey of (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is NIIQHPAIOYEDKQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-3-4-9-20-10-13-14(16(20)22)15(19-17(23)18-13)11-5-7-12(21)8-6-11/h5-8,15,21H,2-4,9-10H2,1H3,(H2,18,19,23)/t15-/m1/s1.
What are the key properties of (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 315.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 41014627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).