4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one

C16H20N2O — CID 136692482

IUPAC4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIInChI=1S/C16H20N2O/c1-5-13-14(17-10-18-15(13)19)11-6-8-12(9-7-11)16(2,3)4/h6-10H,5H2,1-4H3,(H,17,18,19)
InChIKeyBGMTWPKUWUSJNE-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.30
Rot. Bonds2

About 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one

4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 136692482) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID136692482
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIInChI=1S/C16H20N2O/c1-5-13-14(17-10-18-15(13)19)11-6-8-12(9-7-11)16(2,3)4/h6-10H,5H2,1-4H3,(H,17,18,19)
InChIKeyBGMTWPKUWUSJNE-UHFFFAOYSA-N
XLogP3.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one (CID 136692482) is 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(-c2ccc(C(C)(C)C)cc2)nc[nH]c1=O.
What is the InChIKey of 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is BGMTWPKUWUSJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-5-13-14(17-10-18-15(13)19)11-6-8-12(9-7-11)16(2,3)4/h6-10H,5H2,1-4H3,(H,17,18,19).
What are the key properties of 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one?
4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 256.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136692482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).