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

C21H29N3O2 — CID 5031395

IUPAC1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCC(C)CCN1CC2=C(C1=O)C(c1ccc(C(C)C)cc1)NC(=O)N2C
InChIInChI=1S/C21H29N3O2/c1-13(2)10-11-24-12-17-18(20(24)25)19(22-21(26)23(17)5)16-8-6-15(7-9-16)14(3)4/h6-9,13-14,19H,10-12H2,1-5H3,(H,22,26)
InChIKeyDSKMVHSSHGMLTL-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.65
Rot. Bonds5

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

1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 5031395) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID5031395
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCC(C)CCN1CC2=C(C1=O)C(c1ccc(C(C)C)cc1)NC(=O)N2C
InChIInChI=1S/C21H29N3O2/c1-13(2)10-11-24-12-17-18(20(24)25)19(22-21(26)23(17)5)16-8-6-15(7-9-16)14(3)4/h6-9,13-14,19H,10-12H2,1-5H3,(H,22,26)
InChIKeyDSKMVHSSHGMLTL-UHFFFAOYSA-N
XLogP3.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7508314
(4S)-1-methyl-4-(4-propan-2-ylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7215916
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
6-cyclopropyl-1-methyl-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789288
(4S)-1-methyl-4-(4-methylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249962
(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-6-(3-methylbutyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7396252
6-(2-methoxyethyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792810
6-butyl-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796656
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
4-(3,4-dichlorophenyl)-6-[2-(dimethylamino)ethyl]-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792917
4-(3-fluorophenyl)-1-methyl-6-(2-methylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3510852

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 5031395) is 1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CC(C)CCN1CC2=C(C1=O)C(c1ccc(C(C)C)cc1)NC(=O)N2C.
What is the InChIKey of 1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is DSKMVHSSHGMLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13(2)10-11-24-12-17-18(20(24)25)19(22-21(26)23(17)5)16-8-6-15(7-9-16)14(3)4/h6-9,13-14,19H,10-12H2,1-5H3,(H,22,26).
What are the key properties of 1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 355.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methylbutyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 5031395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).