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

C19H25N3O2 — CID 7508314

IUPAC(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCC(C)C)C3)cc1
InChIInChI=1S/C19H25N3O2/c1-12(2)9-10-22-11-15-16(18(22)23)17(20-19(24)21(15)4)14-7-5-13(3)6-8-14/h5-8,12,17H,9-11H2,1-4H3,(H,20,24)/t17-/m0/s1
InChIKeyLQTINQIJEWSKKR-KRWDZBQOSA-N
MW327.43 g/mol
LogP2.83
Rot. Bonds4

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

(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7508314) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7508314
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCC(C)C)C3)cc1
InChIInChI=1S/C19H25N3O2/c1-12(2)9-10-22-11-15-16(18(22)23)17(20-19(24)21(15)4)14-7-5-13(3)6-8-14/h5-8,12,17H,9-11H2,1-4H3,(H,20,24)/t17-/m0/s1
InChIKeyLQTINQIJEWSKKR-KRWDZBQOSA-N
XLogP2.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5031395
(4S)-1-methyl-4-(4-methylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249962
6-(2-methoxyethyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792810
N-methyl-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 46075491
N-methyl-2-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 93004414
(4S)-1-methyl-4-(4-propan-2-ylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7215916
N-ethyl-N-methyl-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 42818720
(4R)-1-methyl-4-(4-methylphenyl)-6-(3-morpholin-4-ium-4-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7499123
(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-6-(3-methylbutyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7396252
1-methyl-4-(4-methylphenyl)-6-[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46075500
1-methyl-6-(2-morpholin-4-ylethyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4524642
1-methyl-4-(4-methylphenyl)-6-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16765132

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7508314) is (4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCC(C)C)C3)cc1.
What is the InChIKey of (4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is LQTINQIJEWSKKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12(2)9-10-22-11-15-16(18(22)23)17(20-19(24)21(15)4)14-7-5-13(3)6-8-14/h5-8,12,17H,9-11H2,1-4H3,(H,20,24)/t17-/m0/s1.
What are the key properties of (4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 327.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7508314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).