[4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid

C12H18N4O3S — CID 139434669

IUPAC[4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid
SMILESCSc1nc(N2CCC(C)(NC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H18N4O3S/c1-12(15-11(18)19)3-5-16(6-4-12)8-7-9(17)14-10(13-8)20-2/h7,15H,3-6H2,1-2H3,(H,18,19)(H,13,14,17)
InChIKeyFGQCVYQBBLLHAX-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.12
Rot. Bonds3

About [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid

[4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid (PubChem CID 139434669) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid
PubChem CID139434669
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name[4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid
SMILESCSc1nc(N2CCC(C)(NC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H18N4O3S/c1-12(15-11(18)19)3-5-16(6-4-12)8-7-9(17)14-10(13-8)20-2/h7,15H,3-6H2,1-2H3,(H,18,19)(H,13,14,17)
InChIKeyFGQCVYQBBLLHAX-UHFFFAOYSA-N
XLogP1.12
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid?
The IUPAC name of [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid (CID 139434669) is [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid is CSc1nc(N2CCC(C)(NC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid?
The InChIKey is FGQCVYQBBLLHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-12(15-11(18)19)3-5-16(6-4-12)8-7-9(17)14-10(13-8)20-2/h7,15H,3-6H2,1-2H3,(H,18,19)(H,13,14,17).
What are the key properties of [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid?
[4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid has a molecular weight of 298.37 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 139434669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).