6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide

C15H30Br2ClN5S — CID 3043351

IUPAC6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide
SMILESBr.Br.CCN(CC)CCNc1nc(N(CC)CC)nc(Cl)c1SC
InChIInChI=1S/C15H28ClN5S.2BrH/c1-6-20(7-2)11-10-17-14-12(22-5)13(16)18-15(19-14)21(8-3)9-4;;/h6-11H2,1-5H3,(H,17,18,19);2*1H
InChIKeyGVEIAVHMPPTIGI-UHFFFAOYSA-N
MW507.77 g/mol
LogP4.61
Rot. Bonds10

About 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide

6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide (PubChem CID 3043351) has the molecular formula C15H30Br2ClN5S and a molecular weight of 507.77 g/mol. Its IUPAC name is 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide.

Molecular Properties

Compound Name6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide
PubChem CID3043351
Molecular FormulaC15H30Br2ClN5S
Molecular Weight507.77 g/mol
Exact Mass505.03
IUPAC Name6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide
SMILESBr.Br.CCN(CC)CCNc1nc(N(CC)CC)nc(Cl)c1SC
InChIInChI=1S/C15H28ClN5S.2BrH/c1-6-20(7-2)11-10-17-14-12(22-5)13(16)18-15(19-14)21(8-3)9-4;;/h6-11H2,1-5H3,(H,17,18,19);2*1H
InChIKeyGVEIAVHMPPTIGI-UHFFFAOYSA-N
XLogP4.61
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.77
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide?
The IUPAC name of 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide (CID 3043351) is 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide.
What is the SMILES notation for 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide?
The canonical SMILES for 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide is Br.Br.CCN(CC)CCNc1nc(N(CC)CC)nc(Cl)c1SC.
What is the InChIKey of 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide?
The InChIKey is GVEIAVHMPPTIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN5S.2BrH/c1-6-20(7-2)11-10-17-14-12(22-5)13(16)18-15(19-14)21(8-3)9-4;;/h6-11H2,1-5H3,(H,17,18,19);2*1H.
What are the key properties of 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide?
6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide has a molecular weight of 507.77 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-diethyl-5-methylsulfanylpyrimidine-2,4-diamine;dihydrobromide is sourced from PubChem (CID 3043351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).