2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine

C14H16ClN3O3S — CID 90014650

IUPAC2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine
SMILESCOc1ccc(S(C)(=O)=O)cc1CNc1nc(Cl)ncc1C
InChIInChI=1S/C14H16ClN3O3S/c1-9-7-17-14(15)18-13(9)16-8-10-6-11(22(3,19)20)4-5-12(10)21-2/h4-7H,8H2,1-3H3,(H,16,17,18)
InChIKeyNDEOHEKYXXUQPH-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.46
Rot. Bonds5

About 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine

2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine (PubChem CID 90014650) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine
PubChem CID90014650
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine
SMILESCOc1ccc(S(C)(=O)=O)cc1CNc1nc(Cl)ncc1C
InChIInChI=1S/C14H16ClN3O3S/c1-9-7-17-14(15)18-13(9)16-8-10-6-11(22(3,19)20)4-5-12(10)21-2/h4-7H,8H2,1-3H3,(H,16,17,18)
InChIKeyNDEOHEKYXXUQPH-UHFFFAOYSA-N
XLogP2.46
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine (CID 90014650) is 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine is COc1ccc(S(C)(=O)=O)cc1CNc1nc(Cl)ncc1C.
What is the InChIKey of 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine?
The InChIKey is NDEOHEKYXXUQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c1-9-7-17-14(15)18-13(9)16-8-10-6-11(22(3,19)20)4-5-12(10)21-2/h4-7H,8H2,1-3H3,(H,16,17,18).
What are the key properties of 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine?
2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine has a molecular weight of 341.82 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 90014650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).