6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide

C25H44Br2N6OS — CID 3043679

IUPAC6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide
SMILESBr.Br.CSc1c(COCCN(C)C)nc(N(C)c2ccccc2)nc1NCCN(C(C)C)C(C)C
InChIInChI=1S/C25H42N6OS.2BrH/c1-19(2)31(20(3)4)15-14-26-24-23(33-8)22(18-32-17-16-29(5)6)27-25(28-24)30(7)21-12-10-9-11-13-21;;/h9-13,19-20H,14-18H2,1-8H3,(H,26,27,28);2*1H
InChIKeyXSELFIIWNVGLTR-UHFFFAOYSA-N
MW636.54 g/mol
LogP5.73
Rot. Bonds14

About 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide

6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide (PubChem CID 3043679) has the molecular formula C25H44Br2N6OS and a molecular weight of 636.54 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide
PubChem CID3043679
Molecular FormulaC25H44Br2N6OS
Molecular Weight636.54 g/mol
Exact Mass634.17
IUPAC Name6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide
SMILESBr.Br.CSc1c(COCCN(C)C)nc(N(C)c2ccccc2)nc1NCCN(C(C)C)C(C)C
InChIInChI=1S/C25H42N6OS.2BrH/c1-19(2)31(20(3)4)15-14-26-24-23(33-8)22(18-32-17-16-29(5)6)27-25(28-24)30(7)21-12-10-9-11-13-21;;/h9-13,19-20H,14-18H2,1-8H3,(H,26,27,28);2*1H
InChIKeyXSELFIIWNVGLTR-UHFFFAOYSA-N
XLogP5.73
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide?
The IUPAC name of 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide (CID 3043679) is 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide.
What is the SMILES notation for 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide?
The canonical SMILES for 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide is Br.Br.CSc1c(COCCN(C)C)nc(N(C)c2ccccc2)nc1NCCN(C(C)C)C(C)C.
What is the InChIKey of 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide?
The InChIKey is XSELFIIWNVGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6OS.2BrH/c1-19(2)31(20(3)4)15-14-26-24-23(33-8)22(18-32-17-16-29(5)6)27-25(28-24)30(7)21-12-10-9-11-13-21;;/h9-13,19-20H,14-18H2,1-8H3,(H,26,27,28);2*1H.
What are the key properties of 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide?
6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide has a molecular weight of 636.54 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;dihydrobromide is sourced from PubChem (CID 3043679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).