6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine

C12H18ClN3S — CID 106431886

IUPAC6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine
SMILESC=CCSCCNc1ncnc(Cl)c1CCC
InChIInChI=1S/C12H18ClN3S/c1-3-5-10-11(13)15-9-16-12(10)14-6-8-17-7-4-2/h4,9H,2-3,5-8H2,1H3,(H,14,15,16)
InChIKeyNGPNHCOHEUTCBJ-UHFFFAOYSA-N
MW271.82 g/mol
LogP3.41
Rot. Bonds8

About 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine

6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine (PubChem CID 106431886) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine
PubChem CID106431886
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine
SMILESC=CCSCCNc1ncnc(Cl)c1CCC
InChIInChI=1S/C12H18ClN3S/c1-3-5-10-11(13)15-9-16-12(10)14-6-8-17-7-4-2/h4,9H,2-3,5-8H2,1H3,(H,14,15,16)
InChIKeyNGPNHCOHEUTCBJ-UHFFFAOYSA-N
XLogP3.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine 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-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
CID 106431901
6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine
CID 63959272
2-[(6-chloro-5-propylpyrimidin-4-yl)amino]ethanol
CID 63736464
N-(6-chloro-5-propylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 63734589
4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine
CID 114187281
6-chloro-N-(2-ethoxyethyl)-5-propylpyrimidin-4-amine
CID 63730290
6-chloro-5-propyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
CID 113327992
N-(2-butoxyethyl)-6-chloro-5-propylpyrimidin-4-amine
CID 63729398
5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine
CID 19892110
4-N-(2-methylsulfanylethyl)-6-N,5-dipropylpyrimidine-4,6-diamine
CID 80839637
3-[2-[[6-(ethylamino)-5-propylpyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311785
6-chloro-N-(3-phenoxypropyl)-5-propylpyrimidin-4-amine
CID 63729687

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine (CID 106431886) is 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine is C=CCSCCNc1ncnc(Cl)c1CCC.
What is the InChIKey of 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine?
The InChIKey is NGPNHCOHEUTCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-3-5-10-11(13)15-9-16-12(10)14-6-8-17-7-4-2/h4,9H,2-3,5-8H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine?
6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine has a molecular weight of 271.82 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine is sourced from PubChem (CID 106431886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).