2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C30H35N5O2 — CID 137152587

IUPAC2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(Cc3ccccc3)cc2)nc2c(CNCCCCN3CCCC3)nccc12
InChIInChI=1S/C30H35N5O2/c36-30-26-14-16-32-27(21-31-15-4-5-17-35-18-6-7-19-35)29(26)33-28(34-30)22-37-25-12-10-24(11-13-25)20-23-8-2-1-3-9-23/h1-3,8-14,16,31H,4-7,15,17-22H2,(H,33,34,36)
InChIKeyHMMILQHVSHQDMI-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.45
Rot. Bonds12

About 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137152587) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137152587
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(Cc3ccccc3)cc2)nc2c(CNCCCCN3CCCC3)nccc12
InChIInChI=1S/C30H35N5O2/c36-30-26-14-16-32-27(21-31-15-4-5-17-35-18-6-7-19-35)29(26)33-28(34-30)22-37-25-12-10-24(11-13-25)20-23-8-2-1-3-9-23/h1-3,8-14,16,31H,4-7,15,17-22H2,(H,33,34,36)
InChIKeyHMMILQHVSHQDMI-UHFFFAOYSA-N
XLogP4.45
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137152587) is 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COc2ccc(Cc3ccccc3)cc2)nc2c(CNCCCCN3CCCC3)nccc12.
What is the InChIKey of 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HMMILQHVSHQDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c36-30-26-14-16-32-27(21-31-15-4-5-17-35-18-6-7-19-35)29(26)33-28(34-30)22-37-25-12-10-24(11-13-25)20-23-8-2-1-3-9-23/h1-3,8-14,16,31H,4-7,15,17-22H2,(H,33,34,36).
What are the key properties of 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 497.64 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137152587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).