5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H21N3O2S — CID 80738151

IUPAC5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCC2(C)CCCS2)c(C(=O)O)n1
InChIInChI=1S/C14H21N3O2S/c1-9(2)12-15-7-10(11(17-12)13(18)19)16-8-14(3)5-4-6-20-14/h7,9,16H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyYGFCJWSLYVLYEV-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.00
Rot. Bonds5

About 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid

5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 80738151) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID80738151
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCC2(C)CCCS2)c(C(=O)O)n1
InChIInChI=1S/C14H21N3O2S/c1-9(2)12-15-7-10(11(17-12)13(18)19)16-8-14(3)5-4-6-20-14/h7,9,16H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyYGFCJWSLYVLYEV-UHFFFAOYSA-N
XLogP3.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 80738151) is 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(NCC2(C)CCCS2)c(C(=O)O)n1.
What is the InChIKey of 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is YGFCJWSLYVLYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(2)12-15-7-10(11(17-12)13(18)19)16-8-14(3)5-4-6-20-14/h7,9,16H,4-6,8H2,1-3H3,(H,18,19).
What are the key properties of 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 295.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylthiolan-2-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 80738151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).