5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one

C11H15Cl2N3O — CID 136971931

IUPAC5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCC2CCl)c1Cl
InChIInChI=1S/C11H15Cl2N3O/c12-4-7-2-1-3-8(7)5-14-10-9(13)11(17)16-6-15-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyVYTATUBXIVMCQH-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.49
Rot. Bonds4

About 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one

5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136971931) has the molecular formula C11H15Cl2N3O and a molecular weight of 276.17 g/mol. Its IUPAC name is 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136971931
Molecular FormulaC11H15Cl2N3O
Molecular Weight276.17 g/mol
Exact Mass275.06
IUPAC Name5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCC2CCl)c1Cl
InChIInChI=1S/C11H15Cl2N3O/c12-4-7-2-1-3-8(7)5-14-10-9(13)11(17)16-6-15-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyVYTATUBXIVMCQH-UHFFFAOYSA-N
XLogP2.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(3-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136823134
4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136980157
5-chloro-4-(cyclobutylamino)-1H-pyrimidin-6-one
CID 136975373
5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136978823
5-chloro-4-(2-cyclopentylethylamino)-1H-pyrimidin-6-one
CID 136974194
5-chloro-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136974507
5-chloro-4-[(1-methylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136975083
5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
CID 136971845
5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
CID 136956879
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746838
5-chloro-4-(cyclooctylamino)-1H-pyrimidin-6-one
CID 136973650
5-chloro-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755785

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one (CID 136971931) is 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCCC2CCl)c1Cl.
What is the InChIKey of 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is VYTATUBXIVMCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N3O/c12-4-7-2-1-3-8(7)5-14-10-9(13)11(17)16-6-15-10/h6-8H,1-5H2,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 276.17 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).