2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

C16H21N3OS — CID 136778681

IUPAC2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCc1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H21N3OS/c1-4-12-5-7-13(8-6-12)17-16-18-14(9-15(20)19-16)10-21-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyYLRUITPPHILYIQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.72
Rot. Bonds6

About 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136778681) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136778681
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCc1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H21N3OS/c1-4-12-5-7-13(8-6-12)17-16-18-14(9-15(20)19-16)10-21-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyYLRUITPPHILYIQ-UHFFFAOYSA-N
XLogP3.72
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136778681) is 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is CCc1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is YLRUITPPHILYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-4-12-5-7-13(8-6-12)17-16-18-14(9-15(20)19-16)10-21-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 303.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136778681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).