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

C18H20N6O — CID 58073741

IUPAC1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCCc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C18H20N6O/c1-2-15-14(5-3-13-4-6-16(19)21-11-13)18(23-12-22-15)24-9-7-17(25)20-8-10-24/h4,6,11-12H,2,7-10H2,1H3,(H2,19,21)(H,20,25)
InChIKeyFGVDDSSIGUHFSC-UHFFFAOYSA-N
MW336.40 g/mol
LogP0.74
Rot. Bonds2

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

1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 58073741) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID58073741
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCCc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C18H20N6O/c1-2-15-14(5-3-13-4-6-16(19)21-11-13)18(23-12-22-15)24-9-7-17(25)20-8-10-24/h4,6,11-12H,2,7-10H2,1H3,(H2,19,21)(H,20,25)
InChIKeyFGVDDSSIGUHFSC-UHFFFAOYSA-N
XLogP0.74
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one (CID 58073741) is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one is CCc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is FGVDDSSIGUHFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-2-15-14(5-3-13-4-6-16(19)21-11-13)18(23-12-22-15)24-9-7-17(25)20-8-10-24/h4,6,11-12H,2,7-10H2,1H3,(H2,19,21)(H,20,25).
What are the key properties of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one?
1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 336.40 g/mol, XLogP of 0.74, 2 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-ethylpyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 58073741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).