6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C22H29N3O3 — CID 10385290

IUPAC6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCCCOc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1
InChIInChI=1S/C22H29N3O3/c1-5-6-11-28-18-9-7-17(8-10-18)13-24-14-19-20(15-24)25(12-16(2)3)22(27)23(4)21(19)26/h7-10,14-16H,5-6,11-13H2,1-4H3
InChIKeyVTNUFACNTOOOCM-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.38
Rot. Bonds8

About 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 10385290) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID10385290
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCCCOc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1
InChIInChI=1S/C22H29N3O3/c1-5-6-11-28-18-9-7-17(8-10-18)13-24-14-19-20(15-24)25(12-16(2)3)22(27)23(4)21(19)26/h7-10,14-16H,5-6,11-13H2,1-4H3
InChIKeyVTNUFACNTOOOCM-UHFFFAOYSA-N
XLogP3.38
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-((5-(2-Oxo-3-(Pyridin-4-Yl)imidazolidin-1-Yl)pentyl)oxy)benzaldehyde O-Ethyl Oxime
CID 10250152
1-[5-[4-[(Z)-ethoxyiminomethyl]phenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one
CID 58934084
6-(4-Hydroxyphenyl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2011795
1-isobutyl-6-(4-methoxybenzyl)-3-methyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 10246701
6-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 663983
5-(4-methoxyphenyl)-1,3-dimethyl-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664086
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 665179
6-(2,5-dimethoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 665200
1-[5-[4-[(E)-propoxyiminomethyl]phenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one
CID 11538795
1-[5-[4-[(E)-methoxyiminomethyl]phenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one
CID 11703643
5-(4-Methoxyphenyl)-1,3-dimethyl-6-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 661066
5h-Pyrrolo[3,4-b]pyridin-5-one,6-(4-ethoxyphenyl)-6,7-dihydro-
CID 3245547

Frequently Asked Questions

What is the IUPAC name of 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 10385290) is 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is CCCCOc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1.
What is the InChIKey of 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is VTNUFACNTOOOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-6-11-28-18-9-7-17(8-10-18)13-24-14-19-20(15-24)25(12-16(2)3)22(27)23(4)21(19)26/h7-10,14-16H,5-6,11-13H2,1-4H3.
What are the key properties of 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 383.49 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10385290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).