4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine

C17H24N4S — CID 134569001

IUPAC4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1SCc1ccc(CC)cc1
InChIInChI=1S/C17H24N4S/c1-3-5-10-19-16-15(11-20-17(18)21-16)22-12-14-8-6-13(4-2)7-9-14/h6-9,11H,3-5,10,12H2,1-2H3,(H3,18,19,20,21)
InChIKeyCVECVBVYOMHKJT-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.13
Rot. Bonds8

About 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine

4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine (PubChem CID 134569001) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine
PubChem CID134569001
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1SCc1ccc(CC)cc1
InChIInChI=1S/C17H24N4S/c1-3-5-10-19-16-15(11-20-17(18)21-16)22-12-14-8-6-13(4-2)7-9-14/h6-9,11H,3-5,10,12H2,1-2H3,(H3,18,19,20,21)
InChIKeyCVECVBVYOMHKJT-UHFFFAOYSA-N
XLogP4.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-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

4-N-butyl-5-[4-(3,4-diethylphenyl)butyl]pyrimidine-2,4-diamine
CID 134569287
4-N-butyl-5-hexylpyrimidine-2,4-diamine
CID 123602752
4-N-butyl-5-(2-methoxyphenoxy)pyrimidine-2,4-diamine
CID 70856461
CID 89037212
CID 89037212
4-N-butyl-5-(pyridin-2-ylmethoxy)pyrimidine-2,4-diamine
CID 71155558
5-bromo-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106900943
4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine
CID 134569380
5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine
CID 135252889
4-N-butyl-5-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 134568943
4-N-butyl-5-[2-(diazet-3-yl)ethyl]pyrimidine-2,4-diamine
CID 134569298
4-N-butyl-6-(1-phenylethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 147103146
1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one
CID 121288798

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine (CID 134569001) is 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1SCc1ccc(CC)cc1.
What is the InChIKey of 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine?
The InChIKey is CVECVBVYOMHKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-3-5-10-19-16-15(11-20-17(18)21-16)22-12-14-8-6-13(4-2)7-9-14/h6-9,11H,3-5,10,12H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine?
4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine has a molecular weight of 316.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134569001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).