4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid

C12H17N3O2S — CID 82904493

IUPAC4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid
SMILESCC(C)c1cc(N2CCSCC2C(=O)O)ncn1
InChIInChI=1S/C12H17N3O2S/c1-8(2)9-5-11(14-7-13-9)15-3-4-18-6-10(15)12(16)17/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyWTJYMUFQGJNKQA-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.61
Rot. Bonds3

About 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid

4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid (PubChem CID 82904493) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid
PubChem CID82904493
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid
SMILESCC(C)c1cc(N2CCSCC2C(=O)O)ncn1
InChIInChI=1S/C12H17N3O2S/c1-8(2)9-5-11(14-7-13-9)15-3-4-18-6-10(15)12(16)17/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyWTJYMUFQGJNKQA-UHFFFAOYSA-N
XLogP1.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-Propan-2-ylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258562
2-[4-(6-Ethyl-5-fluoropyrimidin-4-yl)thiomorpholin-3-yl]acetic acid
CID 108150860
4-(6-Ethyl-5-fluoropyrimidin-4-yl)thiomorpholine-3-carboxylic acid
CID 108150966
4-(6-Tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid
CID 178113222
2-[2-Methoxyethyl-(6-propan-2-ylpyrimidin-4-yl)amino]acetic acid
CID 54968849
2-[Cyclopropyl-(6-propylpyrimidin-4-yl)amino]acetic acid
CID 54979605
2-[Cyclopropyl-(6-propan-2-ylpyrimidin-4-yl)amino]acetic acid
CID 54979650
2-Methyl-3-[methyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanoic acid
CID 55007490
3-[1-(6-Ethylpyrimidin-4-yl)piperidin-4-yl]propanoic acid
CID 55049652
2-[Ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 55123356
2-Methyl-2-[methyl-(6-propan-2-ylpyrimidin-4-yl)amino]propanoic acid
CID 55123738
2-[2-Methylpropyl-(6-propylpyrimidin-4-yl)amino]acetic acid
CID 55147629

Frequently Asked Questions

What is the IUPAC name of 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid (CID 82904493) is 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid is CC(C)c1cc(N2CCSCC2C(=O)O)ncn1.
What is the InChIKey of 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid?
The InChIKey is WTJYMUFQGJNKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(2)9-5-11(14-7-13-9)15-3-4-18-6-10(15)12(16)17/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid?
4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).