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

C9H14IN3O2 — CID 136956369

IUPAC5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
SMILESCOCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-15-5-3-2-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeySKQCJZAMKPEGNM-UHFFFAOYSA-N
MW323.13 g/mol
LogP1.21
Rot. Bonds6

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

5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one (PubChem CID 136956369) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
PubChem CID136956369
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
SMILESCOCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-15-5-3-2-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeySKQCJZAMKPEGNM-UHFFFAOYSA-N
XLogP1.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-Amino-2-(4-hydroxybutylamino)-5-iodo-3-methylpyrimidin-4-one
CID 169947188
5-iodo-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136689231
4-[(3-ethoxycyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136696629
5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696638
5-iodo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723594
4-[3-(2-aminoethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730540
4-(4-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772471
5-iodo-4-(5-methoxypentylamino)-1H-pyrimidin-6-one
CID 136786672
4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805749
4-[(3-amino-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805757
4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805772
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820293

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one (CID 136956369) is 5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one is COCCCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one?
The InChIKey is SKQCJZAMKPEGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-15-5-3-2-4-11-8-7(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-(4-methoxybutylamino)-1H-pyrimidin-6-one?
5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).