4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine

C16H28N4S — CID 106014890

IUPAC4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCCC2CCCC2)nc(SC)n1
InChIInChI=1S/C16H28N4S/c1-3-10-17-14-12-15(20-16(19-14)21-2)18-11-6-9-13-7-4-5-8-13/h12-13H,3-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyMLCOLXBJGUDOKM-UHFFFAOYSA-N
MW308.50 g/mol
LogP4.40
Rot. Bonds9

About 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine

4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 106014890) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
PubChem CID106014890
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCCC2CCCC2)nc(SC)n1
InChIInChI=1S/C16H28N4S/c1-3-10-17-14-12-15(20-16(19-14)21-2)18-11-6-9-13-7-4-5-8-13/h12-13H,3-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyMLCOLXBJGUDOKM-UHFFFAOYSA-N
XLogP4.40
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 54.40
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

4-N-(3-cyclopentylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 106014887
4-N-(2-cyclohexylethyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80790240
2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 80826651
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
4-N-(2-cyclopropylethyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80846727
4-N-(3-cyclopentylpropyl)-2-propylpyrimidine-4,6-diamine
CID 106014934
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
4-N-(1-cyclopropylbutan-2-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80835871
5-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 106138292
4-N-(3-cyclopentylpropyl)-2-N-propylpyrimidine-2,4-diamine
CID 106014980
2-methylsulfanyl-N-propyl-6-(2-propylpiperidin-1-yl)pyrimidin-4-amine
CID 83045067
2-tert-butyl-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine
CID 106015132

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (CID 106014890) is 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(NCCCC2CCCC2)nc(SC)n1.
What is the InChIKey of 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is MLCOLXBJGUDOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-3-10-17-14-12-15(20-16(19-14)21-2)18-11-6-9-13-7-4-5-8-13/h12-13H,3-11H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 308.50 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 106014890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).