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

C14H22N4O2S — CID 136780049

IUPAC2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(=O)N1CCN(c2nc(CSC(C)C)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H22N4O2S/c1-10(2)21-9-12-8-13(20)16-14(15-12)18-6-4-17(5-7-18)11(3)19/h8,10H,4-7,9H2,1-3H3,(H,15,16,20)
InChIKeySMUSQJWAVWWEOM-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.08
Rot. Bonds4

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

2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136780049) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136780049
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(=O)N1CCN(c2nc(CSC(C)C)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H22N4O2S/c1-10(2)21-9-12-8-13(20)16-14(15-12)18-6-4-17(5-7-18)11(3)19/h8,10H,4-7,9H2,1-3H3,(H,15,16,20)
InChIKeySMUSQJWAVWWEOM-UHFFFAOYSA-N
XLogP1.08
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136780049) is 2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is CC(=O)N1CCN(c2nc(CSC(C)C)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is SMUSQJWAVWWEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-10(2)21-9-12-8-13(20)16-14(15-12)18-6-4-17(5-7-18)11(3)19/h8,10H,4-7,9H2,1-3H3,(H,15,16,20).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 310.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136780049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).