N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide

C14H18Cl2N6O2S — CID 68541096

IUPACN-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(NCc2ccc(Cl)c(Cl)c2)ncc1N
InChIInChI=1S/C14H18Cl2N6O2S/c1-25(23,24)21-5-4-18-13-12(17)8-20-14(22-13)19-7-9-2-3-10(15)11(16)6-9/h2-3,6,8,21H,4-5,7,17H2,1H3,(H2,18,19,20,22)
InChIKeyYMTVHZCLPNNSDX-UHFFFAOYSA-N
MW405.31 g/mol
LogP1.94
Rot. Bonds8

About N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide

N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 68541096) has the molecular formula C14H18Cl2N6O2S and a molecular weight of 405.31 g/mol. Its IUPAC name is N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID68541096
Molecular FormulaC14H18Cl2N6O2S
Molecular Weight405.31 g/mol
Exact Mass404.06
IUPAC NameN-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(NCc2ccc(Cl)c(Cl)c2)ncc1N
InChIInChI=1S/C14H18Cl2N6O2S/c1-25(23,24)21-5-4-18-13-12(17)8-20-14(22-13)19-7-9-2-3-10(15)11(16)6-9/h2-3,6,8,21H,4-5,7,17H2,1H3,(H2,18,19,20,22)
InChIKeyYMTVHZCLPNNSDX-UHFFFAOYSA-N
XLogP1.94
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide
CID 68540665
2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine
CID 173130432
N-[2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl]methanesulfonamide
CID 61228086
N-[2-[(3-amino-2-pyridinyl)amino]ethyl]methanesulfonamide
CID 43545947
N-[(3,4-dichlorophenyl)methyl]-6-methylsulfonylpyridin-3-amine
CID 43675178
2-N-[(3,4-dichlorophenyl)methyl]-6-N-methyl-4-N,8-N-dipropylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine;hydrochloride
CID 90456696
N-[2-[(5-amino-3-bromo-2-pyridinyl)amino]ethyl]methanesulfonamide
CID 79532367
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 3847361
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
N-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]methanesulfonamide
CID 62870440
[5-amino-2-[2-(3,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]-phenylazanium
CID 143285107
N-[2-[(5,6-diamino-2-pyridinyl)amino]ethyl]methanesulfonamide
CID 79826427

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide (CID 68541096) is N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nc(NCc2ccc(Cl)c(Cl)c2)ncc1N.
What is the InChIKey of N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is YMTVHZCLPNNSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N6O2S/c1-25(23,24)21-5-4-18-13-12(17)8-20-14(22-13)19-7-9-2-3-10(15)11(16)6-9/h2-3,6,8,21H,4-5,7,17H2,1H3,(H2,18,19,20,22).
What are the key properties of N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 405.31 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 68541096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).