5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one

C13H19IN4O — CID 136958023

IUPAC5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one
SMILESCN1CCCC2CN(c3nc[nH]c(=O)c3I)CCC21
InChIInChI=1S/C13H19IN4O/c1-17-5-2-3-9-7-18(6-4-10(9)17)12-11(14)13(19)16-8-15-12/h8-10H,2-7H2,1H3,(H,15,16,19)
InChIKeyLYTJEWPIEPVCDV-UHFFFAOYSA-N
MW374.23 g/mol
LogP1.29
Rot. Bonds1

About 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one

5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one (PubChem CID 136958023) has the molecular formula C13H19IN4O and a molecular weight of 374.23 g/mol. Its IUPAC name is 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one
PubChem CID136958023
Molecular FormulaC13H19IN4O
Molecular Weight374.23 g/mol
Exact Mass374.06
IUPAC Name5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one
SMILESCN1CCCC2CN(c3nc[nH]c(=O)c3I)CCC21
InChIInChI=1S/C13H19IN4O/c1-17-5-2-3-9-7-18(6-4-10(9)17)12-11(14)13(19)16-8-15-12/h8-10H,2-7H2,1H3,(H,15,16,19)
InChIKeyLYTJEWPIEPVCDV-UHFFFAOYSA-N
XLogP1.29
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one (CID 136958023) is 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one is CN1CCCC2CN(c3nc[nH]c(=O)c3I)CCC21.
What is the InChIKey of 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one?
The InChIKey is LYTJEWPIEPVCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4O/c1-17-5-2-3-9-7-18(6-4-10(9)17)12-11(14)13(19)16-8-15-12/h8-10H,2-7H2,1H3,(H,15,16,19).
What are the key properties of 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one?
5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one has a molecular weight of 374.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136958023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).