5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one

C8H11ClN2O — CID 136740678

IUPAC5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1nc(C(C)C)[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2O/c1-4(2)7-10-5(3)6(9)8(12)11-7/h4H,1-3H3,(H,10,11,12)
InChIKeyMTWNQBAQXOQVFF-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.86
Rot. Bonds1

About 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one

5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136740678) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136740678
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1nc(C(C)C)[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2O/c1-4(2)7-10-5(3)6(9)8(12)11-7/h4H,1-3H3,(H,10,11,12)
InChIKeyMTWNQBAQXOQVFF-UHFFFAOYSA-N
XLogP1.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one (CID 136740678) is 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one is Cc1nc(C(C)C)[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is MTWNQBAQXOQVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-4(2)7-10-5(3)6(9)8(12)11-7/h4H,1-3H3,(H,10,11,12).
What are the key properties of 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one?
5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 186.64 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136740678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).