N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide

C13H15ClN6O4S — CID 21077528

IUPACN-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O4S/c1-25(23,24)17-7-6-15-12-11(20(21)22)8-16-13(19-12)18-10-4-2-9(14)3-5-10/h2-5,8,17H,6-7H2,1H3,(H2,15,16,18,19)
InChIKeyCWTJTJYUTYKWNP-UHFFFAOYSA-N
MW386.82 g/mol
LogP1.74
Rot. Bonds8

About N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide

N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 21077528) has the molecular formula C13H15ClN6O4S and a molecular weight of 386.82 g/mol. Its IUPAC name is N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID21077528
Molecular FormulaC13H15ClN6O4S
Molecular Weight386.82 g/mol
Exact Mass386.06
IUPAC NameN-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O4S/c1-25(23,24)17-7-6-15-12-11(20(21)22)8-16-13(19-12)18-10-4-2-9(14)3-5-10/h2-5,8,17H,6-7H2,1H3,(H2,15,16,18,19)
InChIKeyCWTJTJYUTYKWNP-UHFFFAOYSA-N
XLogP1.74
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
CID 21080855
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652
N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 21077484
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
N-[2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 80787850
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
CID 21080822

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide (CID 21077528) is N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is CWTJTJYUTYKWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O4S/c1-25(23,24)17-7-6-15-12-11(20(21)22)8-16-13(19-12)18-10-4-2-9(14)3-5-10/h2-5,8,17H,6-7H2,1H3,(H2,15,16,18,19).
What are the key properties of N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide?
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 386.82 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 21077528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).