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

C17H21N5O4S — CID 67838934

IUPACN-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline
SMILESCOc1cc(OC)nc(SC(C=NNc2ccc([N+](=O)[O-])cc2)C(C)C)n1
InChIInChI=1S/C17H21N5O4S/c1-11(2)14(27-17-19-15(25-3)9-16(20-17)26-4)10-18-21-12-5-7-13(8-6-12)22(23)24/h5-11,14,21H,1-4H3
InChIKeyULSQOMCXPLCVDG-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.62
Rot. Bonds9

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

N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline (PubChem CID 67838934) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline.

Molecular Properties

Compound NameN-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline
PubChem CID67838934
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC NameN-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline
SMILESCOc1cc(OC)nc(SC(C=NNc2ccc([N+](=O)[O-])cc2)C(C)C)n1
InChIInChI=1S/C17H21N5O4S/c1-11(2)14(27-17-19-15(25-3)9-16(20-17)26-4)10-18-21-12-5-7-13(8-6-12)22(23)24/h5-11,14,21H,1-4H3
InChIKeyULSQOMCXPLCVDG-UHFFFAOYSA-N
XLogP3.62
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline?
The IUPAC name of N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline (CID 67838934) is N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline.
What is the SMILES notation for N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline?
The canonical SMILES for N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline is COc1cc(OC)nc(SC(C=NNc2ccc([N+](=O)[O-])cc2)C(C)C)n1.
What is the InChIKey of N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline?
The InChIKey is ULSQOMCXPLCVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-11(2)14(27-17-19-15(25-3)9-16(20-17)26-4)10-18-21-12-5-7-13(8-6-12)22(23)24/h5-11,14,21H,1-4H3.
What are the key properties of N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline?
N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline has a molecular weight of 391.45 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]-4-nitroaniline is sourced from PubChem (CID 67838934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).