N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

C15H18ClN7O3S — CID 4148486

IUPACN-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NCCCNc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C15H18ClN7O3S/c16-10-6-9(23(25)26)2-3-11(10)19-4-1-5-20-14(24)8-27-15-21-12(17)7-13(18)22-15/h2-3,6-7,19H,1,4-5,8H2,(H,20,24)(H4,17,18,21,22)
InChIKeyPWMAMWNDSDVNCG-UHFFFAOYSA-N
MW411.88 g/mol
LogP1.91
Rot. Bonds9

About N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 4148486) has the molecular formula C15H18ClN7O3S and a molecular weight of 411.88 g/mol. Its IUPAC name is N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID4148486
Molecular FormulaC15H18ClN7O3S
Molecular Weight411.88 g/mol
Exact Mass411.09
IUPAC NameN-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NCCCNc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C15H18ClN7O3S/c16-10-6-9(23(25)26)2-3-11(10)19-4-1-5-20-14(24)8-27-15-21-12(17)7-13(18)22-15/h2-3,6-7,19H,1,4-5,8H2,(H,20,24)(H4,17,18,21,22)
InChIKeyPWMAMWNDSDVNCG-UHFFFAOYSA-N
XLogP1.91
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3462327
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4072937
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
2-(2-chloro-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 26448563
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 30007954
N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 561067
N-[2-(4-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 2708663
N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1304646
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
N-(2-acetamidoethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 60704992

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 4148486) is N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is Nc1cc(N)nc(SCC(=O)NCCCNc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is PWMAMWNDSDVNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O3S/c16-10-6-9(23(25)26)2-3-11(10)19-4-1-5-20-14(24)8-27-15-21-12(17)7-13(18)22-15/h2-3,6-7,19H,1,4-5,8H2,(H,20,24)(H4,17,18,21,22).
What are the key properties of N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 411.88 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4148486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).