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

C9H12Cl3N3O — CID 136918127

IUPAC5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CCl)(CCl)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12Cl3N3O/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)
InChIKeyAANXVLUGRJHPHX-UHFFFAOYSA-N
MW284.57 g/mol
LogP2.46
Rot. Bonds5

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

5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136918127) has the molecular formula C9H12Cl3N3O and a molecular weight of 284.57 g/mol. Its IUPAC name is 5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136918127
Molecular FormulaC9H12Cl3N3O
Molecular Weight284.57 g/mol
Exact Mass283.00
IUPAC Name5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CCl)(CCl)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12Cl3N3O/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)
InChIKeyAANXVLUGRJHPHX-UHFFFAOYSA-N
XLogP2.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.57
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (CID 136918127) is 5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is CCC(CCl)(CCl)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is AANXVLUGRJHPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3N3O/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 5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 284.57 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136918127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).