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

C19H25N3O3 — CID 40854163

IUPAC(4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCOc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCC(C)C)C3)cc1
InChIInChI=1S/C19H25N3O3/c1-4-25-14-7-5-13(6-8-14)17-16-15(20-19(24)21-17)11-22(18(16)23)10-9-12(2)3/h5-8,12,17H,4,9-11H2,1-3H3,(H2,20,21,24)/t17-/m1/s1
InChIKeyINWDKZIKMQIZQI-QGZVFWFLSA-N
MW343.43 g/mol
LogP2.58
Rot. Bonds6

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

(4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 40854163) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID40854163
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCOc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCC(C)C)C3)cc1
InChIInChI=1S/C19H25N3O3/c1-4-25-14-7-5-13(6-8-14)17-16-15(20-19(24)21-17)11-22(18(16)23)10-9-12(2)3/h5-8,12,17H,4,9-11H2,1-3H3,(H2,20,21,24)/t17-/m1/s1
InChIKeyINWDKZIKMQIZQI-QGZVFWFLSA-N
XLogP2.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014581
4-(4-ethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955749
4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955747
(4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014632
(4S)-6-butyl-4-(4-ethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854181
(4S)-4-(4-ethoxyphenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014600
(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547761
(4R)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547765
(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813711
(4R)-4-(2,5-dimethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014646
4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955729
4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955737

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 40854163) is (4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CCOc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCC(C)C)C3)cc1.
What is the InChIKey of (4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is INWDKZIKMQIZQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-25-14-7-5-13(6-8-14)17-16-15(20-19(24)21-17)11-22(18(16)23)10-9-12(2)3/h5-8,12,17H,4,9-11H2,1-3H3,(H2,20,21,24)/t17-/m1/s1.
What are the key properties of (4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 343.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 40854163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).