4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid

C10H15N3O2S — CID 116640822

IUPAC4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)(C)SCc1ncc(C(=O)O)c(N)n1
InChIInChI=1S/C10H15N3O2S/c1-10(2,3)16-5-7-12-4-6(9(14)15)8(11)13-7/h4H,5H2,1-3H3,(H,14,15)(H2,11,12,13)
InChIKeyHWIAKTJYMYFLLF-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.79
Rot. Bonds3

About 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid

4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 116640822) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid
PubChem CID116640822
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)(C)SCc1ncc(C(=O)O)c(N)n1
InChIInChI=1S/C10H15N3O2S/c1-10(2,3)16-5-7-12-4-6(9(14)15)8(11)13-7/h4H,5H2,1-3H3,(H,14,15)(H2,11,12,13)
InChIKeyHWIAKTJYMYFLLF-UHFFFAOYSA-N
XLogP1.79
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[(dimethylamino)methyl]pyrimidine-5-carboxylic acid
CID 116640960
4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640956
4-amino-2-chloropyrimidine-5-carboxylic acid
CID 46863895
4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid
CID 165466688
methyl 4-amino-2-(2,2-dimethylpropyl)pyrimidine-5-carboxylate
CID 116646618
4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640812
2-[2-(tert-butylsulfanylmethyl)pyrimidin-5-yl]ethanamine
CID 65137662
4-amino-2-(1-ethoxyethyl)pyrimidine-5-carboxylic acid
CID 116640823
4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;N-methoxymethanamine
CID 172808365
1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone
CID 65133698
4-amino-2-(cyclopropylamino)pyrimidine-5-carboxylic acid
CID 116640912
4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 65127864

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid (CID 116640822) is 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid is CC(C)(C)SCc1ncc(C(=O)O)c(N)n1.
What is the InChIKey of 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is HWIAKTJYMYFLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-10(2,3)16-5-7-12-4-6(9(14)15)8(11)13-7/h4H,5H2,1-3H3,(H,14,15)(H2,11,12,13).
What are the key properties of 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid?
4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 241.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116640822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).