(2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid

C11H17FN4O2S — CID 137344414

IUPAC(2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1ncc(F)c(N(C)C)n1)C(=O)O
InChIInChI=1S/C11H17FN4O2S/c1-16(2)9-7(12)6-13-11(15-9)14-8(10(17)18)4-5-19-3/h6,8H,4-5H2,1-3H3,(H,17,18)(H,13,14,15)/t8-/m0/s1
InChIKeyNIWBIGUBBWXQSA-QMMMGPOBSA-N
MW288.35 g/mol
LogP1.30
Rot. Bonds7

About (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 137344414) has the molecular formula C11H17FN4O2S and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid
PubChem CID137344414
Molecular FormulaC11H17FN4O2S
Molecular Weight288.35 g/mol
Exact Mass288.11
IUPAC Name(2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1ncc(F)c(N(C)C)n1)C(=O)O
InChIInChI=1S/C11H17FN4O2S/c1-16(2)9-7(12)6-13-11(15-9)14-8(10(17)18)4-5-19-3/h6,8H,4-5H2,1-3H3,(H,17,18)(H,13,14,15)/t8-/m0/s1
InChIKeyNIWBIGUBBWXQSA-QMMMGPOBSA-N
XLogP1.30
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

N-(2-ethylthio-5-fluoro-4-pyrimidyl)valine
CID 129787850
S-[(4-amino-2-methylpyrimidin-5-yl) methyl]-l-cysteine
CID 151757918
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
CID 66485417
2-[(S)-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl]-3,3-dimethylbutanoic acid
CID 86714780
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]butanoic acid
CID 89350738
2-[(5-Fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89369792
2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401792
2-[(2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401793
2-[2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid
CID 89401957
2-[(5-Fluoropyrimidin-2-yl)amino]butanoic acid
CID 104605851
(2S)-2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanyl-3,3-dimethylbutanoic acid
CID 126713406
2-[(2-Amino-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 163689768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid (CID 137344414) is (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](Nc1ncc(F)c(N(C)C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NIWBIGUBBWXQSA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17FN4O2S/c1-16(2)9-7(12)6-13-11(15-9)14-8(10(17)18)4-5-19-3/h6,8H,4-5H2,1-3H3,(H,17,18)(H,13,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 137344414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).