3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide

C14H17BrN6O3S — CID 142874904

IUPAC3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide
SMILESCCCNc1nc(Nc2cc([N+](=O)[O-])cc(S(=O)NC)c2)ncc1Br
InChIInChI=1S/C14H17BrN6O3S/c1-3-4-17-13-12(15)8-18-14(20-13)19-9-5-10(21(22)23)7-11(6-9)25(24)16-2/h5-8,16H,3-4H2,1-2H3,(H2,17,18,19,20)
InChIKeyLPYGGDSGGXOQBC-UHFFFAOYSA-N
MW429.30 g/mol
LogP2.95
Rot. Bonds8

About 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide

3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide (PubChem CID 142874904) has the molecular formula C14H17BrN6O3S and a molecular weight of 429.30 g/mol. Its IUPAC name is 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide.

Molecular Properties

Compound Name3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide
PubChem CID142874904
Molecular FormulaC14H17BrN6O3S
Molecular Weight429.30 g/mol
Exact Mass428.03
IUPAC Name3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide
SMILESCCCNc1nc(Nc2cc([N+](=O)[O-])cc(S(=O)NC)c2)ncc1Br
InChIInChI=1S/C14H17BrN6O3S/c1-3-4-17-13-12(15)8-18-14(20-13)19-9-5-10(21(22)23)7-11(6-9)25(24)16-2/h5-8,16H,3-4H2,1-2H3,(H2,17,18,19,20)
InChIKeyLPYGGDSGGXOQBC-UHFFFAOYSA-N
XLogP2.95
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol
CID 174491507
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
CID 114044202
5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide
CID 142874907
5-bromo-N-(2-methylsulfinylethyl)-3-nitropyridin-2-amine
CID 75381292
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168
5-bromo-4-N-(2,3-dimethylbutyl)-2-N-propylpyrimidine-2,4-diamine
CID 80845273
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
5-bromo-4-N-decyl-2-N-methylpyrimidine-2,4-diamine
CID 80854822

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide?
The IUPAC name of 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide (CID 142874904) is 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide.
What is the SMILES notation for 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide?
The canonical SMILES for 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide is CCCNc1nc(Nc2cc([N+](=O)[O-])cc(S(=O)NC)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide?
The InChIKey is LPYGGDSGGXOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN6O3S/c1-3-4-17-13-12(15)8-18-14(20-13)19-9-5-10(21(22)23)7-11(6-9)25(24)16-2/h5-8,16H,3-4H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide?
3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide has a molecular weight of 429.30 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]-N-methyl-5-nitrobenzenesulfinamide is sourced from PubChem (CID 142874904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).