4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid

C9H12N4O2S — CID 77075238

IUPAC4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSc1nc(N)cc(N)n1)C(=O)O
InChIInChI=1S/C9H12N4O2S/c1-5(8(14)15)2-3-16-9-12-6(10)4-7(11)13-9/h2,4H,3H2,1H3,(H,14,15)(H4,10,11,12,13)
InChIKeySSLHHJATVKGWMN-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.76
Rot. Bonds4

About 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid

4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid (PubChem CID 77075238) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid
PubChem CID77075238
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSc1nc(N)cc(N)n1)C(=O)O
InChIInChI=1S/C9H12N4O2S/c1-5(8(14)15)2-3-16-9-12-6(10)4-7(11)13-9/h2,4H,3H2,1H3,(H,14,15)(H4,10,11,12,13)
InChIKeySSLHHJATVKGWMN-UHFFFAOYSA-N
XLogP0.76
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-Diaminopyrimidin-2-ylsulfanyl)-propionic acid
CID 2772430
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-butyric acid
CID 3148944
3-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-propionic acid
CID 549214
2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid
CID 241013
2-[(4,6-Diaminopyrimidin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996089
2-(4,6-Diaminopyrimidin-2-yl)sulfanylpropanoate
CID 5198831
Methyl 2-[(4,6-diamino-2-pyrimidinyl)sulfanyl]propanoate
CID 3168501
(E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid
CID 23294045
Methyl 3-((4,6-diaminopyrimidin-2-yl)thio)propanoate
CID 40669544
Methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate
CID 53878991
4-(4-Amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid
CID 57159878
methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate
CID 70293838

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid (CID 77075238) is 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid is CC(=CCSc1nc(N)cc(N)n1)C(=O)O.
What is the InChIKey of 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid?
The InChIKey is SSLHHJATVKGWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-5(8(14)15)2-3-16-9-12-6(10)4-7(11)13-9/h2,4H,3H2,1H3,(H,14,15)(H4,10,11,12,13).
What are the key properties of 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid?
4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid has a molecular weight of 240.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).