2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine

C9H14ClN3S — CID 115695390

IUPAC2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine
SMILESCSCCCCNc1ccnc(Cl)n1
InChIInChI=1S/C9H14ClN3S/c1-14-7-3-2-5-11-8-4-6-12-9(10)13-8/h4,6H,2-3,5,7H2,1H3,(H,11,12,13)
InChIKeyDZDKFIDKGFYOKZ-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.69
Rot. Bonds6

About 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine

2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine (PubChem CID 115695390) has the molecular formula C9H14ClN3S and a molecular weight of 231.75 g/mol. Its IUPAC name is 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine
PubChem CID115695390
Molecular FormulaC9H14ClN3S
Molecular Weight231.75 g/mol
Exact Mass231.06
IUPAC Name2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine
SMILESCSCCCCNc1ccnc(Cl)n1
InChIInChI=1S/C9H14ClN3S/c1-14-7-3-2-5-11-8-4-6-12-9(10)13-8/h4,6H,2-3,5,7H2,1H3,(H,11,12,13)
InChIKeyDZDKFIDKGFYOKZ-UHFFFAOYSA-N
XLogP2.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-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

2-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
CID 62343653
2-N,2-N-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine
CID 64830478
2-hydrazinyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine
CID 80912235
N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 72918277
N-(4-methylsulfanylbutyl)pyridin-2-amine
CID 115637469
3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide
CID 62342869
2-chloro-4-methyl-N-(4-methylsulfanylbutyl)pyridin-3-amine
CID 103088102
N-(3-methylsulfanylpropyl)pyrimidin-4-amine
CID 63966158
N-(3-methylsulfanylpropyl)pyrido[2,3-b]pyrazin-6-amine
CID 78995491
N-but-2-ynyl-2-chloropyrimidin-4-amine
CID 103918065
2-chloro-N-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-amine
CID 62344273
4-methoxy-N-(4-methylsulfanylbutyl)pyrimidin-2-amine
CID 115637365

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine (CID 115695390) is 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine is CSCCCCNc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine?
The InChIKey is DZDKFIDKGFYOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3S/c1-14-7-3-2-5-11-8-4-6-12-9(10)13-8/h4,6H,2-3,5,7H2,1H3,(H,11,12,13).
What are the key properties of 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine?
2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine has a molecular weight of 231.75 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine is sourced from PubChem (CID 115695390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).