5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one

C13H22IN3O — CID 136701815

IUPAC5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
SMILESCC(C)CCCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C13H22IN3O/c1-10(2)7-5-3-4-6-8-15-12-11(14)13(18)17-9-16-12/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyUPPQZFSHERNJMA-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.39
Rot. Bonds8

About 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one

5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one (PubChem CID 136701815) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
PubChem CID136701815
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
SMILESCC(C)CCCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C13H22IN3O/c1-10(2)7-5-3-4-6-8-15-12-11(14)13(18)17-9-16-12/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyUPPQZFSHERNJMA-UHFFFAOYSA-N
XLogP3.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpentylamino)-1H-pyrimidin-6-one
CID 136956261
5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701813
5-bromo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701816
4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136701822
4-(2-ethylhexylamino)-1H-pyrimidin-6-one
CID 136701823
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111
4-[cyclobutylmethyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136716230
4-[(1-ethylcyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136723583
5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731498
4-(6-aminohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755772
5-iodo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786654
5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794535

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one (CID 136701815) is 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one is CC(C)CCCCCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one?
The InChIKey is UPPQZFSHERNJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O/c1-10(2)7-5-3-4-6-8-15-12-11(14)13(18)17-9-16-12/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one?
5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one has a molecular weight of 363.24 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136701815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).