4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C20H26N4O3 — CID 154177181

IUPAC4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOc1cc(OC(C)C)ccc1CNc1ncnc2c1CN(C(C)C)C2=O
InChIInChI=1S/C20H26N4O3/c1-12(2)24-10-16-18(20(24)25)22-11-23-19(16)21-9-14-6-7-15(27-13(3)4)8-17(14)26-5/h6-8,11-13H,9-10H2,1-5H3,(H,21,22,23)
InChIKeyUXDKBXOYYAUMKI-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.25
Rot. Bonds7

About 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 154177181) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID154177181
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOc1cc(OC(C)C)ccc1CNc1ncnc2c1CN(C(C)C)C2=O
InChIInChI=1S/C20H26N4O3/c1-12(2)24-10-16-18(20(24)25)22-11-23-19(16)21-9-14-6-7-15(27-13(3)4)8-17(14)26-5/h6-8,11-13H,9-10H2,1-5H3,(H,21,22,23)
InChIKeyUXDKBXOYYAUMKI-UHFFFAOYSA-N
XLogP3.25
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184758
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid
CID 139331134
6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 146443724
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
N-[(2,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine
CID 162376872
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine
CID 165113737
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
2-[(2,4-dimethoxyphenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319491

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 154177181) is 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is COc1cc(OC(C)C)ccc1CNc1ncnc2c1CN(C(C)C)C2=O.
What is the InChIKey of 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is UXDKBXOYYAUMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-12(2)24-10-16-18(20(24)25)22-11-23-19(16)21-9-14-6-7-15(27-13(3)4)8-17(14)26-5/h6-8,11-13H,9-10H2,1-5H3,(H,21,22,23).
What are the key properties of 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 370.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 154177181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).