5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C20H19ClN6O4S — CID 134138765

IUPAC5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)ncc1Cl
InChIInChI=1S/C20H19ClN6O4S/c1-13(2)32(30,31)18-6-4-3-5-17(18)24-19-16(21)12-22-20(25-19)26-23-11-14-7-9-15(10-8-14)27(28)29/h3-13H,1-2H3,(H2,22,24,25,26)/b23-11+
InChIKeyRSIZEYOOMNTXFM-FOKLQQMPSA-N
MW474.93 g/mol
LogP4.41
Rot. Bonds8

About 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134138765) has the molecular formula C20H19ClN6O4S and a molecular weight of 474.93 g/mol. Its IUPAC name is 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134138765
Molecular FormulaC20H19ClN6O4S
Molecular Weight474.93 g/mol
Exact Mass474.09
IUPAC Name5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)ncc1Cl
InChIInChI=1S/C20H19ClN6O4S/c1-13(2)32(30,31)18-6-4-3-5-17(18)24-19-16(21)12-22-20(25-19)26-23-11-14-7-9-15(10-8-14)27(28)29/h3-13H,1-2H3,(H2,22,24,25,26)/b23-11+
InChIKeyRSIZEYOOMNTXFM-FOKLQQMPSA-N
XLogP4.41
TPSA139.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 54.41
H-Bond Donors ≤ 52
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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Related Compounds

5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67465463
(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 164615089
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 170647953
2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]acetaldehyde
CID 87673119
5-chloro-2-N-methyl-4-N-(2-pentan-3-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58748507
2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 10116367
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
CID 59764398
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
CID 91434764

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134138765) is 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is RSIZEYOOMNTXFM-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H19ClN6O4S/c1-13(2)32(30,31)18-6-4-3-5-17(18)24-19-16(21)12-22-20(25-19)26-23-11-14-7-9-15(10-8-14)27(28)29/h3-13H,1-2H3,(H2,22,24,25,26)/b23-11+.
What are the key properties of 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 474.93 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134138765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).