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

C18H17N3O4S — CID 51696212

IUPAC(4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2cccs2)C3)ccc1O
InChIInChI=1S/C18H17N3O4S/c1-25-14-7-10(4-5-13(14)22)16-15-12(19-18(24)20-16)9-21(17(15)23)8-11-3-2-6-26-11/h2-7,16,22H,8-9H2,1H3,(H2,19,20,24)/t16-/m1/s1
InChIKeyWZUYSUSQCMMTGH-MRXNPFEDSA-N
MW371.42 g/mol
LogP2.11
Rot. Bonds4

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

(4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 51696212) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID51696212
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name(4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2cccs2)C3)ccc1O
InChIInChI=1S/C18H17N3O4S/c1-25-14-7-10(4-5-13(14)22)16-15-12(19-18(24)20-16)9-21(17(15)23)8-11-3-2-6-26-11/h2-7,16,22H,8-9H2,1H3,(H2,19,20,24)/t16-/m1/s1
InChIKeyWZUYSUSQCMMTGH-MRXNPFEDSA-N
XLogP2.11
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51492585
(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51493928
(4R)-4-thiophen-2-yl-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548079
(4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099509
(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547923
6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580741
4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580737
(4R)-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547889
(4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696207
(4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548067
(4R)-6-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696172
(4R)-4-(3,4-dimethoxyphenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099481

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 51696212) is (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2cccs2)C3)ccc1O.
What is the InChIKey of (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is WZUYSUSQCMMTGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-25-14-7-10(4-5-13(14)22)16-15-12(19-18(24)20-16)9-21(17(15)23)8-11-3-2-6-26-11/h2-7,16,22H,8-9H2,1H3,(H2,19,20,24)/t16-/m1/s1.
What are the key properties of (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 371.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 51696212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).