4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine

C13H17BrN4S — CID 80837341

IUPAC4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NCc2ccc(Br)s2)c1C(C)C
InChIInChI=1S/C13H17BrN4S/c1-8(2)11-12(15-3)17-7-18-13(11)16-6-9-4-5-10(14)19-9/h4-5,7-8H,6H2,1-3H3,(H2,15,16,17,18)
InChIKeyUZHDIKDXMIVQTQ-UHFFFAOYSA-N
MW341.28 g/mol
LogP4.08
Rot. Bonds5

About 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine

4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 80837341) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
PubChem CID80837341
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NCc2ccc(Br)s2)c1C(C)C
InChIInChI=1S/C13H17BrN4S/c1-8(2)11-12(15-3)17-7-18-13(11)16-6-9-4-5-10(14)19-9/h4-5,7-8H,6H2,1-3H3,(H2,15,16,17,18)
InChIKeyUZHDIKDXMIVQTQ-UHFFFAOYSA-N
XLogP4.08
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine
CID 80838008
N-[(5-bromothiophen-2-yl)methyl]-6-propan-2-ylpyrimidin-4-amine
CID 61240171
5-bromo-4-N-[2-(5-bromothiophen-2-yl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 106043160
6-N-methyl-4-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-propan-2-ylpyrimidine-4,6-diamine
CID 106378719
N-[(5-bromothiophen-2-yl)methyl]-3-methylpyrazin-2-amine
CID 83063898
N-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-amine
CID 66343007
6-N-methyl-4-N-[(3-methylphenyl)methyl]-5-propan-2-ylpyrimidine-4,6-diamine
CID 80790328
4-N-[(4-bromothiophen-2-yl)methyl]-6-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80837173
4-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80848891
6-N-methyl-4-N-(3-methylbutyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80786302
4-N-[2-(5-bromothiophen-2-yl)ethyl]-6-N-methyl-5-propylpyrimidine-4,6-diamine
CID 106043147
6-N-methyl-4-N-(3-methylpentan-3-yl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 106332068

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine (CID 80837341) is 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine is CNc1ncnc(NCc2ccc(Br)s2)c1C(C)C.
What is the InChIKey of 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is UZHDIKDXMIVQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-8(2)11-12(15-3)17-7-18-13(11)16-6-9-4-5-10(14)19-9/h4-5,7-8H,6H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine?
4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 341.28 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 80837341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).