4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine

C13H24N4S — CID 80960222

IUPAC4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCSC)nc(C(C)C)n1
InChIInChI=1S/C13H24N4S/c1-5-6-14-11-9-12(15-7-8-18-4)17-13(16-11)10(2)3/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)
InChIKeyMFIGQEFADWCPBC-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.20
Rot. Bonds8

About 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine

4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80960222) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
PubChem CID80960222
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCSC)nc(C(C)C)n1
InChIInChI=1S/C13H24N4S/c1-5-6-14-11-9-12(15-7-8-18-4)17-13(16-11)10(2)3/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)
InChIKeyMFIGQEFADWCPBC-UHFFFAOYSA-N
XLogP3.20
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-methyl-4-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80960012
4-N-butyl-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80955537
4-N-(3-methylbutyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80956885
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
6-methyl-2-propan-2-yl-N-propylpyrimidin-4-amine
CID 43395265
4-N-(2,2-dimethylbutyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 103466665
3-[[2-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80966847
2-methyl-1-[[2-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]propan-2-ol
CID 80960142
4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772093
2-propan-2-yl-6-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80955543
6-(3-methylbutylsulfanyl)-2-propan-2-yl-N-propylpyrimidin-4-amine
CID 107766055
4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80967029

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine (CID 80960222) is 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(NCCSC)nc(C(C)C)n1.
What is the InChIKey of 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is MFIGQEFADWCPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-5-6-14-11-9-12(15-7-8-18-4)17-13(16-11)10(2)3/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 268.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80960222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).