(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H22N4O3 — CID 7112342

IUPAC(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCc2ccccn2)C3)c1
InChIInChI=1S/C21H22N4O3/c1-24-17-13-25(11-9-15-7-3-4-10-22-15)20(26)18(17)19(23-21(24)27)14-6-5-8-16(12-14)28-2/h3-8,10,12,19H,9,11,13H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyHIIWOVOYBVIXKL-IBGZPJMESA-N
MW378.43 g/mol
LogP2.13
Rot. Bonds5

About (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7112342) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7112342
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCc2ccccn2)C3)c1
InChIInChI=1S/C21H22N4O3/c1-24-17-13-25(11-9-15-7-3-4-10-22-15)20(26)18(17)19(23-21(24)27)14-6-5-8-16(12-14)28-2/h3-8,10,12,19H,9,11,13H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyHIIWOVOYBVIXKL-IBGZPJMESA-N
XLogP2.13
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112322
4-(4-fluorophenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4618748
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202205
1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789177
4-(2-chlorophenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792911
6-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995228
(4S)-4-(3-methoxyphenyl)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7297409
(4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7419546
3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 93134943
1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789230
(4R)-1-methyl-6-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202192
2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 93134564

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7112342) is (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCc2ccccn2)C3)c1.
What is the InChIKey of (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is HIIWOVOYBVIXKL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24-17-13-25(11-9-15-7-3-4-10-22-15)20(26)18(17)19(23-21(24)27)14-6-5-8-16(12-14)28-2/h3-8,10,12,19H,9,11,13H2,1-2H3,(H,23,27)/t19-/m0/s1.
What are the key properties of (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 378.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7112342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).