N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide

C13H15ClN6O4S — CID 21077484

IUPACN-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCNc1nc(Nc2ccc(Cl)c(CNS(C)(=O)=O)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O4S/c1-15-12-11(20(21)22)7-16-13(19-12)18-9-3-4-10(14)8(5-9)6-17-25(2,23)24/h3-5,7,17H,6H2,1-2H3,(H2,15,16,18,19)
InChIKeyLGYGAOFMDJMIGH-UHFFFAOYSA-N
MW386.82 g/mol
LogP1.87
Rot. Bonds7

About N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide

N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 21077484) has the molecular formula C13H15ClN6O4S and a molecular weight of 386.82 g/mol. Its IUPAC name is N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
PubChem CID21077484
Molecular FormulaC13H15ClN6O4S
Molecular Weight386.82 g/mol
Exact Mass386.06
IUPAC NameN-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCNc1nc(Nc2ccc(Cl)c(CNS(C)(=O)=O)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O4S/c1-15-12-11(20(21)22)7-16-13(19-12)18-9-3-4-10(14)8(5-9)6-17-25(2,23)24/h3-5,7,17H,6H2,1-2H3,(H2,15,16,18,19)
InChIKeyLGYGAOFMDJMIGH-UHFFFAOYSA-N
XLogP1.87
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077470
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide
CID 21077436
2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077481
4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 21077398
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 157386762
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077397
N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide
CID 21077438
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
2-N-(3,4-dichlorophenyl)-5-N-dimethylphosphoryl-4-N-methylpyrimidine-2,4,5-triamine
CID 21077439

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide (CID 21077484) is N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide is CNc1nc(Nc2ccc(Cl)c(CNS(C)(=O)=O)c2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide?
The InChIKey is LGYGAOFMDJMIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O4S/c1-15-12-11(20(21)22)7-16-13(19-12)18-9-3-4-10(14)8(5-9)6-17-25(2,23)24/h3-5,7,17H,6H2,1-2H3,(H2,15,16,18,19).
What are the key properties of N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide?
N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 386.82 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 21077484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).