2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one

C18H22N6O — CID 154962027

IUPAC2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc3[nH]ncc3c2)[nH]c(=O)c1CCCCC
InChIInChI=1S/C18H22N6O/c1-2-3-4-5-14-16(9-19)22-18(23-17(14)25)20-10-12-6-7-15-13(8-12)11-21-24-15/h6-9,11,19H,2-5,10H2,1H3,(H,21,24)(H2,20,22,23,25)/b19-9+
InChIKeyAHFRMCNZLUYVMN-DJKKODMXSA-N
MW338.41 g/mol
LogP2.99
Rot. Bonds8

About 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one

2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one (PubChem CID 154962027) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one
PubChem CID154962027
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc3[nH]ncc3c2)[nH]c(=O)c1CCCCC
InChIInChI=1S/C18H22N6O/c1-2-3-4-5-14-16(9-19)22-18(23-17(14)25)20-10-12-6-7-15-13(8-12)11-21-24-15/h6-9,11,19H,2-5,10H2,1H3,(H,21,24)(H2,20,22,23,25)/b19-9+
InChIKeyAHFRMCNZLUYVMN-DJKKODMXSA-N
XLogP2.99
TPSA110.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one (CID 154962027) is 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc3[nH]ncc3c2)[nH]c(=O)c1CCCCC.
What is the InChIKey of 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one?
The InChIKey is AHFRMCNZLUYVMN-DJKKODMXSA-N. The full InChI is InChI=1S/C18H22N6O/c1-2-3-4-5-14-16(9-19)22-18(23-17(14)25)20-10-12-6-7-15-13(8-12)11-21-24-15/h6-9,11,19H,2-5,10H2,1H3,(H,21,24)(H2,20,22,23,25)/b19-9+.
What are the key properties of 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one?
2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one has a molecular weight of 338.41 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154962027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).