4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine

C12H18N6OS — CID 72881443

IUPAC4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine
SMILESCSCc1noc(CNc2cc(C(C)C)nc(N)n2)n1
InChIInChI=1S/C12H18N6OS/c1-7(2)8-4-9(17-12(13)15-8)14-5-11-16-10(6-20-3)18-19-11/h4,7H,5-6H2,1-3H3,(H3,13,14,15,17)
InChIKeyDUBQTZSAXSBHOV-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.04
Rot. Bonds6

About 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine

4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 72881443) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine
PubChem CID72881443
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine
SMILESCSCc1noc(CNc2cc(C(C)C)nc(N)n2)n1
InChIInChI=1S/C12H18N6OS/c1-7(2)8-4-9(17-12(13)15-8)14-5-11-16-10(6-20-3)18-19-11/h4,7H,5-6H2,1-3H3,(H3,13,14,15,17)
InChIKeyDUBQTZSAXSBHOV-UHFFFAOYSA-N
XLogP2.04
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine with MolForge

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Related Compounds

6-Isopropyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-YL]methyl}pyrimidin-4-amine
CID 72887749
6-(trans-3-aminocyclobutyl)-2-cyclopropyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidinamine dihydrochloride
CID 91785646
N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-6-ethylpyrimidin-4-amine
CID 97187990
6-ethyl-N,2-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-4-amine
CID 132378327
2-Amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-isopropylpyrimidin-1-ium
CID 146681077
N,2-dimethyl-6-piperidin-4-yl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine
CID 45221683
N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine
CID 56719078
2-[(4,6-dimethylpyrimidin-2-yl)thio]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 56748344
6-(cis-3-aminocyclobutyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-4-pyrimidinamine dihydrochloride
CID 91771811
5-{[(2-Amino-6-isopropylpyrimidin-4-YL)amino]methyl}-1,2,4-oxadiazole-3-carboxamide
CID 72904924
N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-6-piperidin-3-ylpyrimidin-4-amine
CID 45238574
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine
CID 45252235

Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine (CID 72881443) is 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine is CSCc1noc(CNc2cc(C(C)C)nc(N)n2)n1.
What is the InChIKey of 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is DUBQTZSAXSBHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-7(2)8-4-9(17-12(13)15-8)14-5-11-16-10(6-20-3)18-19-11/h4,7H,5-6H2,1-3H3,(H3,13,14,15,17).
What are the key properties of 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine?
4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 294.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 72881443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).