4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide

C17H26BrN5OS — CID 3043384

IUPAC4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide
SMILESBr.COc1nc(N(C)c2ccccc2)nc(NCCN(C)C)c1SC
InChIInChI=1S/C17H25N5OS.BrH/c1-21(2)12-11-18-15-14(24-5)16(23-4)20-17(19-15)22(3)13-9-7-6-8-10-13;/h6-10H,11-12H2,1-5H3,(H,18,19,20);1H
InChIKeyNTPLTMHWKUVYRW-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.53
Rot. Bonds8

About 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide

4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide (PubChem CID 3043384) has the molecular formula C17H26BrN5OS and a molecular weight of 428.40 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide
PubChem CID3043384
Molecular FormulaC17H26BrN5OS
Molecular Weight428.40 g/mol
Exact Mass427.10
IUPAC Name4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide
SMILESBr.COc1nc(N(C)c2ccccc2)nc(NCCN(C)C)c1SC
InChIInChI=1S/C17H25N5OS.BrH/c1-21(2)12-11-18-15-14(24-5)16(23-4)20-17(19-15)22(3)13-9-7-6-8-10-13;/h6-10H,11-12H2,1-5H3,(H,18,19,20);1H
InChIKeyNTPLTMHWKUVYRW-UHFFFAOYSA-N
XLogP3.53
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide (CID 3043384) is 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide is Br.COc1nc(N(C)c2ccccc2)nc(NCCN(C)C)c1SC.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide?
The InChIKey is NTPLTMHWKUVYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS.BrH/c1-21(2)12-11-18-15-14(24-5)16(23-4)20-17(19-15)22(3)13-9-7-6-8-10-13;/h6-10H,11-12H2,1-5H3,(H,18,19,20);1H.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide?
4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide has a molecular weight of 428.40 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine;hydrobromide is sourced from PubChem (CID 3043384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).