5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

C20H22BrN5O2S — CID 11605333

IUPAC5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Br)c1
InChIInChI=1S/C20H22BrN5O2S/c1-3-16-18(19(22)26-20(23)25-16)13-6-9-17(15(21)10-13)24-11-12-4-7-14(8-5-12)29(2,27)28/h4-10,24H,3,11H2,1-2H3,(H4,22,23,25,26)
InChIKeyMQXFABSPVUDYEU-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.65
Rot. Bonds6

About 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 11605333) has the molecular formula C20H22BrN5O2S and a molecular weight of 476.40 g/mol. Its IUPAC name is 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID11605333
Molecular FormulaC20H22BrN5O2S
Molecular Weight476.40 g/mol
Exact Mass475.07
IUPAC Name5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Br)c1
InChIInChI=1S/C20H22BrN5O2S/c1-3-16-18(19(22)26-20(23)25-16)13-6-9-17(15(21)10-13)24-11-12-4-7-14(8-5-12)29(2,27)28/h4-10,24H,3,11H2,1-2H3,(H4,22,23,25,26)
InChIKeyMQXFABSPVUDYEU-UHFFFAOYSA-N
XLogP3.65
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine 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

2,4-Diaminopyrimidine derivative, 12a
CID 11430392
2,4-Diaminopyrimidine-based antagonist, 4c
CID 11538533
2,4-Diaminopyrimidine derivative, 11c
CID 11538534
5-(4-{[3,5-Difluoro-4-(methylsulfonyl)benzyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11683469
2,4-Diaminopyrimidine derivative, 13
CID 11690097
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-((methyl(phenyl)amino)methyl)pyrimidine-2,4-diamine
CID 11454617
(2-Bromo-4-methanesulfonyl-phenyl)-ethyl-[4-methyl-6-(2-trifluoromethyl-phenyl)-pyrimidin-2-yl]-amine
CID 15490823
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-(bicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine
CID 44409611
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-cyclobutylpyrimidine-2,4-diamine
CID 44409661
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-cyclopentylpyrimidine-2,4-diamine
CID 44409666
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-cyclohexylpyrimidine-2,4-diamine
CID 44409667

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (CID 11605333) is 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Br)c1.
What is the InChIKey of 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is MQXFABSPVUDYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2S/c1-3-16-18(19(22)26-20(23)25-16)13-6-9-17(15(21)10-13)24-11-12-4-7-14(8-5-12)29(2,27)28/h4-10,24H,3,11H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 476.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 11605333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).