4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one

C8H11ClIN3O — CID 136971853

IUPAC4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11ClIN3O/c1-2-5(3-9)13-7-6(10)8(14)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyAWBFCOGOORAEFK-UHFFFAOYSA-N
MW327.55 g/mol
LogP1.80
Rot. Bonds4

About 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one

4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971853) has the molecular formula C8H11ClIN3O and a molecular weight of 327.55 g/mol. Its IUPAC name is 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136971853
Molecular FormulaC8H11ClIN3O
Molecular Weight327.55 g/mol
Exact Mass326.96
IUPAC Name4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11ClIN3O/c1-2-5(3-9)13-7-6(10)8(14)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyAWBFCOGOORAEFK-UHFFFAOYSA-N
XLogP1.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-cyclopropylbutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956690
N,N-diethyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanamide
CID 136957101
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 136972120
4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136918129
5-iodo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136957156
4-[(2-amino-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137003223
5-amino-4-(1-aminopentan-3-ylamino)-1H-pyrimidin-6-one
CID 137008764
4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137008406
4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136974375
4-(5-hydroxypentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956973
5-bromo-4-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971890

Frequently Asked Questions

What is the IUPAC name of 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one (CID 136971853) is 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one is CCC(CCl)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is AWBFCOGOORAEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3O/c1-2-5(3-9)13-7-6(10)8(14)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 327.55 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).