N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine

C13H13Cl2N3OS — CID 178145775

IUPACN-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(SC)ncc2CCl)c1Cl
InChIInChI=1S/C13H13Cl2N3OS/c1-19-10-5-3-4-9(11(10)15)17-12-8(6-14)7-16-13(18-12)20-2/h3-5,7H,6H2,1-2H3,(H,16,17,18)
InChIKeyNRXFMJGGUFOCDJ-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.34
Rot. Bonds5

About N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine

N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 178145775) has the molecular formula C13H13Cl2N3OS and a molecular weight of 330.24 g/mol. Its IUPAC name is N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID178145775
Molecular FormulaC13H13Cl2N3OS
Molecular Weight330.24 g/mol
Exact Mass329.02
IUPAC NameN-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(SC)ncc2CCl)c1Cl
InChIInChI=1S/C13H13Cl2N3OS/c1-19-10-5-3-4-9(11(10)15)17-12-8(6-14)7-16-13(18-12)20-2/h3-5,7H,6H2,1-2H3,(H,16,17,18)
InChIKeyNRXFMJGGUFOCDJ-UHFFFAOYSA-N
XLogP4.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]-3-(2-methoxyphenyl)urea
CID 142058599
(4-anilino-2-methylsulfanylpyrimidin-5-yl)methanol
CID 10681947
4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
2-chloro-5-fluoro-N-(2-methoxyphenyl)pyrimidin-4-amine
CID 4542663
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
(2-chloro-3-methoxyphenyl)hydrazine
CID 55279631
(2-chloro-3-methoxyphenyl)hydrazine;hydrochloride
CID 138619789
4-chloro-N'-(2-methoxybenzoyl)-2-methylsulfanylpyrimidine-5-carbohydrazide
CID 18858823
[5-(chloromethyl)-2-methylsulfanylpyrimidin-4-yl]methanamine;hydrochloride
CID 68701908
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
[4-(4-ethoxyanilino)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 28905124
5-fluoro-4-N-(2-methoxyphenyl)-2-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 17311136

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine (CID 178145775) is N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine is COc1cccc(Nc2nc(SC)ncc2CCl)c1Cl.
What is the InChIKey of N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is NRXFMJGGUFOCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS/c1-19-10-5-3-4-9(11(10)15)17-12-8(6-14)7-16-13(18-12)20-2/h3-5,7H,6H2,1-2H3,(H,16,17,18).
What are the key properties of N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine?
N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 330.24 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 178145775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).