4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline

C17H21ClN4O2S — CID 67837527

IUPAC4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline
SMILESCOc1cc(OC)nc(SC(C=NNc2ccc(Cl)cc2)C(C)C)n1
InChIInChI=1S/C17H21ClN4O2S/c1-11(2)14(10-19-22-13-7-5-12(18)6-8-13)25-17-20-15(23-3)9-16(21-17)24-4/h5-11,14,22H,1-4H3
InChIKeyIWBBJUOBUASXHH-UHFFFAOYSA-N
MW380.90 g/mol
LogP4.36
Rot. Bonds8

About 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline

4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline (PubChem CID 67837527) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline.

Molecular Properties

Compound Name4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline
PubChem CID67837527
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline
SMILESCOc1cc(OC)nc(SC(C=NNc2ccc(Cl)cc2)C(C)C)n1
InChIInChI=1S/C17H21ClN4O2S/c1-11(2)14(10-19-22-13-7-5-12(18)6-8-13)25-17-20-15(23-3)9-16(21-17)24-4/h5-11,14,22H,1-4H3
InChIKeyIWBBJUOBUASXHH-UHFFFAOYSA-N
XLogP4.36
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline?
The IUPAC name of 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline (CID 67837527) is 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline.
What is the SMILES notation for 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline?
The canonical SMILES for 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline is COc1cc(OC)nc(SC(C=NNc2ccc(Cl)cc2)C(C)C)n1.
What is the InChIKey of 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline?
The InChIKey is IWBBJUOBUASXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-11(2)14(10-19-22-13-7-5-12(18)6-8-13)25-17-20-15(23-3)9-16(21-17)24-4/h5-11,14,22H,1-4H3.
What are the key properties of 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline?
4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline has a molecular weight of 380.90 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline is sourced from PubChem (CID 67837527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).