1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide

C16H18ClN5O2S — CID 174000989

IUPAC1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide
SMILESC/N=C/C(=CN)S(=O)(=O)Nc1nc(Cl)cc(-c2c(C)cccc2C)n1
InChIInChI=1S/C16H18ClN5O2S/c1-10-5-4-6-11(2)15(10)13-7-14(17)21-16(20-13)22-25(23,24)12(8-18)9-19-3/h4-9H,18H2,1-3H3,(H,20,21,22)/b12-8?,19-9+
InChIKeyMXQYSTFLHSWTEA-AKMIETQNSA-N
MW379.87 g/mol
LogP2.66
Rot. Bonds5

About 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide

1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide (PubChem CID 174000989) has the molecular formula C16H18ClN5O2S and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide.

Molecular Properties

Compound Name1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide
PubChem CID174000989
Molecular FormulaC16H18ClN5O2S
Molecular Weight379.87 g/mol
Exact Mass379.09
IUPAC Name1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide
SMILESC/N=C/C(=CN)S(=O)(=O)Nc1nc(Cl)cc(-c2c(C)cccc2C)n1
InChIInChI=1S/C16H18ClN5O2S/c1-10-5-4-6-11(2)15(10)13-7-14(17)21-16(20-13)22-25(23,24)12(8-18)9-19-3/h4-9H,18H2,1-3H3,(H,20,21,22)/b12-8?,19-9+
InChIKeyMXQYSTFLHSWTEA-AKMIETQNSA-N
XLogP2.66
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide?
The IUPAC name of 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide (CID 174000989) is 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide.
What is the SMILES notation for 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide?
The canonical SMILES for 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide is C/N=C/C(=CN)S(=O)(=O)Nc1nc(Cl)cc(-c2c(C)cccc2C)n1.
What is the InChIKey of 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide?
The InChIKey is MXQYSTFLHSWTEA-AKMIETQNSA-N. The full InChI is InChI=1S/C16H18ClN5O2S/c1-10-5-4-6-11(2)15(10)13-7-14(17)21-16(20-13)22-25(23,24)12(8-18)9-19-3/h4-9H,18H2,1-3H3,(H,20,21,22)/b12-8?,19-9+.
What are the key properties of 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide?
1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide has a molecular weight of 379.87 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide is sourced from PubChem (CID 174000989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).