5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline

C14H16ClN3O2S — CID 67350572

IUPAC5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline
SMILESCOc1cc(OC)nc(C(SC)c2ccc(Cl)cc2N)n1
InChIInChI=1S/C14H16ClN3O2S/c1-19-11-7-12(20-2)18-14(17-11)13(21-3)9-5-4-8(15)6-10(9)16/h4-7,13H,16H2,1-3H3
InChIKeyWMNIRPWLYYCNTC-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.18
Rot. Bonds5

About 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline

5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline (PubChem CID 67350572) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline
PubChem CID67350572
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline
SMILESCOc1cc(OC)nc(C(SC)c2ccc(Cl)cc2N)n1
InChIInChI=1S/C14H16ClN3O2S/c1-19-11-7-12(20-2)18-14(17-11)13(21-3)9-5-4-8(15)6-10(9)16/h4-7,13H,16H2,1-3H3
InChIKeyWMNIRPWLYYCNTC-UHFFFAOYSA-N
XLogP3.18
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
CID 141131393
2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline
CID 67350392
2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
CID 141131387
2-[bis(methylsulfanyl)methyl]-5-chloroaniline
CID 13465657
2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine
CID 141131391
6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline
CID 67350155
3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline
CID 67349968
2-[1-(4,6-dimethoxypyrimidin-2-yl)ethyl]aniline
CID 54248163
2-amino-4-chloro-N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 107624330
N-[6-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluoro-2-methoxyphenyl]-1,1-difluoromethanesulfonamide;N-[6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoro-2-methoxyphenyl]-1,1-difluoromethanesulfonamide
CID 160807793
5-chloro-2-[(2,6-dimethoxyphenyl)-hydrazinylmethyl]aniline
CID 105224204
5-chloro-2-[(6-methoxy-2-pyridinyl)oxy]aniline
CID 63591487

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline?
The IUPAC name of 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline (CID 67350572) is 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline.
What is the SMILES notation for 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline?
The canonical SMILES for 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline is COc1cc(OC)nc(C(SC)c2ccc(Cl)cc2N)n1.
What is the InChIKey of 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline?
The InChIKey is WMNIRPWLYYCNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-19-11-7-12(20-2)18-14(17-11)13(21-3)9-5-4-8(15)6-10(9)16/h4-7,13H,16H2,1-3H3.
What are the key properties of 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline?
5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline has a molecular weight of 325.82 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline is sourced from PubChem (CID 67350572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).