2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one

C9H13ClN2O — CID 135418942

IUPAC2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN2O/c1-5-6(10)7(13)12-8(11-5)9(2,3)4/h1-4H3,(H,11,12,13)
InChIKeyHGECWXPAUPEQBT-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.03
Rot. Bonds

About 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one

2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one (PubChem CID 135418942) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one
PubChem CID135418942
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN2O/c1-5-6(10)7(13)12-8(11-5)9(2,3)4/h1-4H3,(H,11,12,13)
InChIKeyHGECWXPAUPEQBT-UHFFFAOYSA-N
XLogP2.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one (CID 135418942) is 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one is Cc1nc(C(C)(C)C)[nH]c(=O)c1Cl.
What is the InChIKey of 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HGECWXPAUPEQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-5-6(10)7(13)12-8(11-5)9(2,3)4/h1-4H3,(H,11,12,13).
What are the key properties of 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one?
2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one has a molecular weight of 200.67 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135418942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).