1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one

C20H25N5O — CID 56760644

IUPAC1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(-c2ccccc2)nc2c1CCNC2
InChIInChI=1S/C20H25N5O/c26-18-8-4-12-25(18)13-5-10-22-20-16-9-11-21-14-17(16)23-19(24-20)15-6-2-1-3-7-15/h1-3,6-7,21H,4-5,8-14H2,(H,22,23,24)
InChIKeyHYDCFBCSTOAAFT-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.21
Rot. Bonds6

About 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 56760644) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
PubChem CID56760644
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(-c2ccccc2)nc2c1CCNC2
InChIInChI=1S/C20H25N5O/c26-18-8-4-12-25(18)13-5-10-22-20-16-9-11-21-14-17(16)23-19(24-20)15-6-2-1-3-7-15/h1-3,6-7,21H,4-5,8-14H2,(H,22,23,24)
InChIKeyHYDCFBCSTOAAFT-UHFFFAOYSA-N
XLogP2.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
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 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one (CID 56760644) is 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(-c2ccccc2)nc2c1CCNC2.
What is the InChIKey of 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is HYDCFBCSTOAAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c26-18-8-4-12-25(18)13-5-10-22-20-16-9-11-21-14-17(16)23-19(24-20)15-6-2-1-3-7-15/h1-3,6-7,21H,4-5,8-14H2,(H,22,23,24).
What are the key properties of 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 351.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 56760644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).