3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C22H24N4O3 — CID 123164067

IUPAC3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(N2C=C3C=C(c4ccccc4OCCCO)NC3NC2=O)cc1
InChIInChI=1S/C22H24N4O3/c23-13-15-6-8-17(9-7-15)26-14-16-12-19(24-21(16)25-22(26)28)18-4-1-2-5-20(18)29-11-3-10-27/h1-2,4-9,12,14,21,24,27H,3,10-11,13,23H2,(H,25,28)
InChIKeyFIQDOWKVNQMEMT-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.29
Rot. Bonds7

About 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123164067) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123164067
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(N2C=C3C=C(c4ccccc4OCCCO)NC3NC2=O)cc1
InChIInChI=1S/C22H24N4O3/c23-13-15-6-8-17(9-7-15)26-14-16-12-19(24-21(16)25-22(26)28)18-4-1-2-5-20(18)29-11-3-10-27/h1-2,4-9,12,14,21,24,27H,3,10-11,13,23H2,(H,25,28)
InChIKeyFIQDOWKVNQMEMT-UHFFFAOYSA-N
XLogP2.29
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123164067) is 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NCc1ccc(N2C=C3C=C(c4ccccc4OCCCO)NC3NC2=O)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is FIQDOWKVNQMEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-13-15-6-8-17(9-7-15)26-14-16-12-19(24-21(16)25-22(26)28)18-4-1-2-5-20(18)29-11-3-10-27/h1-2,4-9,12,14,21,24,27H,3,10-11,13,23H2,(H,25,28).
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 392.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123164067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).