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

C18H23N3O3 — CID 41014581

IUPAC(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCC(C)C)C3)cc1
InChIInChI=1S/C18H23N3O3/c1-11(2)8-9-21-10-14-15(17(21)22)16(20-18(23)19-14)12-4-6-13(24-3)7-5-12/h4-7,11,16H,8-10H2,1-3H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyHARRMLUCGZXCBV-MRXNPFEDSA-N
MW329.40 g/mol
LogP2.19
Rot. Bonds5

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

(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 41014581) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID41014581
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCC(C)C)C3)cc1
InChIInChI=1S/C18H23N3O3/c1-11(2)8-9-21-10-14-15(17(21)22)16(20-18(23)19-14)12-4-6-13(24-3)7-5-12/h4-7,11,16H,8-10H2,1-3H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyHARRMLUCGZXCBV-MRXNPFEDSA-N
XLogP2.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854163
(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
(4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014632
(4R)-4-(2,5-dimethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014646
(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014590
(4R)-4-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387770
(4S)-6-[2-(4-methoxyphenyl)ethyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548311
(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813711
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
4-(4-fluorophenyl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16676079

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 41014581) is (4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCC(C)C)C3)cc1.
What is the InChIKey of (4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is HARRMLUCGZXCBV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(2)8-9-21-10-14-15(17(21)22)16(20-18(23)19-14)12-4-6-13(24-3)7-5-12/h4-7,11,16H,8-10H2,1-3H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of (4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 329.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 41014581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).