4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one

C9H12Cl2IN3O — CID 136918129

IUPAC4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CCl)(CCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12Cl2IN3O/c1-2-9(3-10,4-11)15-7-6(12)8(16)14-5-13-7/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyVGSOIHPQCHMPDY-UHFFFAOYSA-N
MW376.03 g/mol
LogP2.41
Rot. Bonds5

About 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one

4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136918129) has the molecular formula C9H12Cl2IN3O and a molecular weight of 376.03 g/mol. Its IUPAC name is 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136918129
Molecular FormulaC9H12Cl2IN3O
Molecular Weight376.03 g/mol
Exact Mass374.94
IUPAC Name4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CCl)(CCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12Cl2IN3O/c1-2-9(3-10,4-11)15-7-6(12)8(16)14-5-13-7/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyVGSOIHPQCHMPDY-UHFFFAOYSA-N
XLogP2.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.03
LogP ≤ 52.41
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-chloro-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136757492
5-iodo-4-(3-methylpent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 137269102
4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136971853
4-[[2-(dimethylamino)-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136956500
4-(cycloheptylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956038
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136857372
4-[(2-amino-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137003223
4-[(2-ethylcyclopropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857219
4-(2,3-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956815
4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136990250
4-(5-hydroxypentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956973

Frequently Asked Questions

What is the IUPAC name of 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136918129) is 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one is CCC(CCl)(CCl)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VGSOIHPQCHMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2IN3O/c1-2-9(3-10,4-11)15-7-6(12)8(16)14-5-13-7/h5H,2-4H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 376.03 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136918129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).