3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one

C12H14ClN3OS — CID 63769733

IUPAC3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one
SMILESO=c1ccncn1CCCCc1nc(CCl)cs1
InChIInChI=1S/C12H14ClN3OS/c13-7-10-8-18-11(15-10)3-1-2-6-16-9-14-5-4-12(16)17/h4-5,8-9H,1-3,6-7H2
InChIKeyFUIYPCMXRHXCGW-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.46
Rot. Bonds6

About 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one

3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one (PubChem CID 63769733) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one
PubChem CID63769733
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one
SMILESO=c1ccncn1CCCCc1nc(CCl)cs1
InChIInChI=1S/C12H14ClN3OS/c13-7-10-8-18-11(15-10)3-1-2-6-16-9-14-5-4-12(16)17/h4-5,8-9H,1-3,6-7H2
InChIKeyFUIYPCMXRHXCGW-UHFFFAOYSA-N
XLogP2.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one?
The IUPAC name of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one (CID 63769733) is 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one?
The canonical SMILES for 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one is O=c1ccncn1CCCCc1nc(CCl)cs1.
What is the InChIKey of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one?
The InChIKey is FUIYPCMXRHXCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c13-7-10-8-18-11(15-10)3-1-2-6-16-9-14-5-4-12(16)17/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one?
3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one has a molecular weight of 283.78 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one is sourced from PubChem (CID 63769733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).