4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid

C12H17N3O3S — CID 43514289

IUPAC4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCC(C)C(N)=O)n1
InChIInChI=1S/C12H17N3O3S/c1-4-8-14-7(3)9(12(17)18)11(15-8)19-5-6(2)10(13)16/h6H,4-5H2,1-3H3,(H2,13,16)(H,17,18)
InChIKeyNTFFJTSRXXRWSS-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.26
Rot. Bonds6

About 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid

4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43514289) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43514289
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCC(C)C(N)=O)n1
InChIInChI=1S/C12H17N3O3S/c1-4-8-14-7(3)9(12(17)18)11(15-8)19-5-6(2)10(13)16/h6H,4-5H2,1-3H3,(H2,13,16)(H,17,18)
InChIKeyNTFFJTSRXXRWSS-UHFFFAOYSA-N
XLogP1.26
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 63932512
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 61358163
4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514403
2-ethyl-4-methyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514386
2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid
CID 43514325
2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid
CID 62325820
4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 61483132
2,4-dimethyl-6-(2-methylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770418
2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 16778338
2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514339
4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514319
2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid
CID 60883818

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid (CID 43514289) is 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCC(C)C(N)=O)n1.
What is the InChIKey of 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is NTFFJTSRXXRWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-4-8-14-7(3)9(12(17)18)11(15-8)19-5-6(2)10(13)16/h6H,4-5H2,1-3H3,(H2,13,16)(H,17,18).
What are the key properties of 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).