2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine

C13H20N6S — CID 64783969

IUPAC2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCC(CC)n1ccc(CSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C13H20N6S/c1-3-10(4-2)19-6-5-9(18-19)8-20-13-16-11(14)7-12(15)17-13/h5-7,10H,3-4,8H2,1-2H3,(H4,14,15,16,17)
InChIKeyPDZSVVWTLUZBEX-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.49
Rot. Bonds6

About 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 64783969) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID64783969
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCC(CC)n1ccc(CSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C13H20N6S/c1-3-10(4-2)19-6-5-9(18-19)8-20-13-16-11(14)7-12(15)17-13/h5-7,10H,3-4,8H2,1-2H3,(H4,14,15,16,17)
InChIKeyPDZSVVWTLUZBEX-UHFFFAOYSA-N
XLogP2.49
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 79533903
3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64785904
5-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 64786093
2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol
CID 64783656
[4-ethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 64785128
2-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]propan-1-ol
CID 66105545
3-(bromomethyl)-1-pentan-3-ylpyrazole
CID 81222884
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 64801750
[1-cyclopentylsulfanyl-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-yl]hydrazine
CID 105227639
2-[(6-methyl-2-pyridinyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 78994270
1-pentan-3-yl-3-(pyrrol-1-ylmethyl)pyrazole
CID 64779775

Frequently Asked Questions

What is the IUPAC name of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine (CID 64783969) is 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine is CCC(CC)n1ccc(CSc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is PDZSVVWTLUZBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S/c1-3-10(4-2)19-6-5-9(18-19)8-20-13-16-11(14)7-12(15)17-13/h5-7,10H,3-4,8H2,1-2H3,(H4,14,15,16,17).
What are the key properties of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 292.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 64783969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).