5-iodo-4-(pentylamino)-1H-pyrimidin-6-one

C9H14IN3O — CID 136955954

IUPAC5-iodo-4-(pentylamino)-1H-pyrimidin-6-one
SMILESCCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O/c1-2-3-4-5-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyHILUKHPGHJCZKS-UHFFFAOYSA-N
MW307.14 g/mol
LogP1.98
Rot. Bonds5

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

5-iodo-4-(pentylamino)-1H-pyrimidin-6-one (PubChem CID 136955954) has the molecular formula C9H14IN3O and a molecular weight of 307.14 g/mol. Its IUPAC name is 5-iodo-4-(pentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(pentylamino)-1H-pyrimidin-6-one
PubChem CID136955954
Molecular FormulaC9H14IN3O
Molecular Weight307.14 g/mol
Exact Mass307.02
IUPAC Name5-iodo-4-(pentylamino)-1H-pyrimidin-6-one
SMILESCCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O/c1-2-3-4-5-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyHILUKHPGHJCZKS-UHFFFAOYSA-N
XLogP1.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 51.98
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

5-fluoro-4-[methyl(pentyl)amino]-1H-pyrimidin-6-one
CID 142964904
5-iodo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786690
5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957048
5-iodo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957055
5-iodo-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957957
4-(pentylamino)-1H-pyrimidin-6-one
CID 136955957
2-(butylamino)-5-iodo-1H-pyrimidin-6-one
CID 169878825
4-(5-aminopentylamino)-1H-pyrimidin-6-one
CID 136689852
4-(5-aminopentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136689853
5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701815
4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136701822
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(pentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(pentylamino)-1H-pyrimidin-6-one (CID 136955954) is 5-iodo-4-(pentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(pentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(pentylamino)-1H-pyrimidin-6-one is CCCCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(pentylamino)-1H-pyrimidin-6-one?
The InChIKey is HILUKHPGHJCZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O/c1-2-3-4-5-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(pentylamino)-1H-pyrimidin-6-one?
5-iodo-4-(pentylamino)-1H-pyrimidin-6-one has a molecular weight of 307.14 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(pentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136955954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).