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

C24H27N3O3 — CID 41014632

IUPAC(4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCC(C)CCN1CC2=C(C1=O)[C@H](c1ccc(OCc3ccccc3)cc1)NC(=O)N2
InChIInChI=1S/C24H27N3O3/c1-16(2)12-13-27-14-20-21(23(27)28)22(26-24(29)25-20)18-8-10-19(11-9-18)30-15-17-6-4-3-5-7-17/h3-11,16,22H,12-15H2,1-2H3,(H2,25,26,29)/t22-/m0/s1
InChIKeyDCCIRAMOUYSNNF-QFIPXVFZSA-N
MW405.50 g/mol
LogP3.76
Rot. Bonds7

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

(4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 41014632) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID41014632
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCC(C)CCN1CC2=C(C1=O)[C@H](c1ccc(OCc3ccccc3)cc1)NC(=O)N2
InChIInChI=1S/C24H27N3O3/c1-16(2)12-13-27-14-20-21(23(27)28)22(26-24(29)25-20)18-8-10-19(11-9-18)30-15-17-6-4-3-5-7-17/h3-11,16,22H,12-15H2,1-2H3,(H2,25,26,29)/t22-/m0/s1
InChIKeyDCCIRAMOUYSNNF-QFIPXVFZSA-N
XLogP3.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.76
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
(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014581
(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014590
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
6-(2-methylpropyl)-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 17460697
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813711
(4S)-6-butyl-4-(4-ethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854181
(4R)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547765
(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547761
4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16874716

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 41014632) is (4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CC(C)CCN1CC2=C(C1=O)[C@H](c1ccc(OCc3ccccc3)cc1)NC(=O)N2.
What is the InChIKey of (4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is DCCIRAMOUYSNNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16(2)12-13-27-14-20-21(23(27)28)22(26-24(29)25-20)18-8-10-19(11-9-18)30-15-17-6-4-3-5-7-17/h3-11,16,22H,12-15H2,1-2H3,(H2,25,26,29)/t22-/m0/s1.
What are the key properties of (4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 405.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 41014632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).