2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

C14H20N2O3S — CID 63243473

IUPAC2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC1CCC(Cn2ccc(=O)nc2SCC(=O)O)CC1
InChIInChI=1S/C14H20N2O3S/c1-10-2-4-11(5-3-10)8-16-7-6-12(17)15-14(16)20-9-13(18)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyIAZAMRKDXPXLGL-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.25
Rot. Bonds5

About 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 63243473) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID63243473
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC1CCC(Cn2ccc(=O)nc2SCC(=O)O)CC1
InChIInChI=1S/C14H20N2O3S/c1-10-2-4-11(5-3-10)8-16-7-6-12(17)15-14(16)20-9-13(18)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyIAZAMRKDXPXLGL-UHFFFAOYSA-N
XLogP2.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63315961
2-[1-(2,6-dimethylpiperidin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 83025366
2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114167625
2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402584
2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114506005
2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403816
2-[4-oxo-1-(1,3-thiazol-2-ylmethyl)pyrimidin-2-yl]sulfanylacetic acid
CID 62402575
2-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402942
2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114957567
2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 114130281
2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402392
2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62407401

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 63243473) is 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CC1CCC(Cn2ccc(=O)nc2SCC(=O)O)CC1.
What is the InChIKey of 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is IAZAMRKDXPXLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-2-4-11(5-3-10)8-16-7-6-12(17)15-14(16)20-9-13(18)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 296.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 63243473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).