4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid

C12H17N3O2S — CID 103259882

IUPAC4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC1(CNCc2ncncc2C(=O)O)CCCS1
InChIInChI=1S/C12H17N3O2S/c1-12(3-2-4-18-12)7-13-6-10-9(11(16)17)5-14-8-15-10/h5,8,13H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyVNKPZNLLYPEWGA-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.55
Rot. Bonds5

About 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid

4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103259882) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103259882
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC1(CNCc2ncncc2C(=O)O)CCCS1
InChIInChI=1S/C12H17N3O2S/c1-12(3-2-4-18-12)7-13-6-10-9(11(16)17)5-14-8-15-10/h5,8,13H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyVNKPZNLLYPEWGA-UHFFFAOYSA-N
XLogP1.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103259792
4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103256332
N-[(2-methylthiolan-2-yl)methyl]-1-pyrazin-2-ylmethanamine
CID 80723291
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103257952
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265434
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528676
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106287935
1-(2-methyl-1,3-thiazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528702
4-[[(3-methylcyclohexyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 114131379
4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid
CID 103259878
[5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-2-yl]methanol
CID 80528732

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid (CID 103259882) is 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid is CC1(CNCc2ncncc2C(=O)O)CCCS1.
What is the InChIKey of 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is VNKPZNLLYPEWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-12(3-2-4-18-12)7-13-6-10-9(11(16)17)5-14-8-15-10/h5,8,13H,2-4,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103259882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).