6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine

C16H22N4S — CID 80775330

IUPAC6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCc2ccccc2)nc(SC)n1
InChIInChI=1S/C16H22N4S/c1-3-17-14-12-15(20-16(19-14)21-2)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyPZBXMUGTKYNATO-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.67
Rot. Bonds8

About 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine

6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine (PubChem CID 80775330) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine
PubChem CID80775330
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCc2ccccc2)nc(SC)n1
InChIInChI=1S/C16H22N4S/c1-3-17-14-12-15(20-16(19-14)21-2)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyPZBXMUGTKYNATO-UHFFFAOYSA-N
XLogP3.67
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine
CID 113488426
2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]ethanol
CID 80765964
4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80817211
6-N-ethyl-4-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80771670
6-N-ethyl-4-N-[(3-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80773948
6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80826768
6-N-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4,6-triamine
CID 80791770
N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856
N-benzyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80932956
4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80784846
4-N-(2-methoxyethyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112869509

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine (CID 80775330) is 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine is CCNc1cc(NCCCc2ccccc2)nc(SC)n1.
What is the InChIKey of 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The InChIKey is PZBXMUGTKYNATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-3-17-14-12-15(20-16(19-14)21-2)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine has a molecular weight of 302.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80775330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).