1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one

C17H18N6O — CID 58073702

IUPAC1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C17H18N6O/c1-12-14(4-2-13-3-5-15(18)20-10-13)17(22-11-21-12)23-8-6-16(24)19-7-9-23/h3,5,10-11H,6-9H2,1H3,(H2,18,20)(H,19,24)
InChIKeyGYZGMOYNXRXELF-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.49
Rot. Bonds1

About 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one

1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 58073702) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID58073702
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C17H18N6O/c1-12-14(4-2-13-3-5-15(18)20-10-13)17(22-11-21-12)23-8-6-16(24)19-7-9-23/h3,5,10-11H,6-9H2,1H3,(H2,18,20)(H,19,24)
InChIKeyGYZGMOYNXRXELF-UHFFFAOYSA-N
XLogP0.49
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one (CID 58073702) is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one is Cc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is GYZGMOYNXRXELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-12-14(4-2-13-3-5-15(18)20-10-13)17(22-11-21-12)23-8-6-16(24)19-7-9-23/h3,5,10-11H,6-9H2,1H3,(H2,18,20)(H,19,24).
What are the key properties of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one?
1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 322.37 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 58073702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).