4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine

C13H17BrN4S — CID 80837442

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(C)c(NCc2cc(Br)cs2)n1
InChIInChI=1S/C13H17BrN4S/c1-3-4-15-13-17-6-9(2)12(18-13)16-7-11-5-10(14)8-19-11/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyZXUSTLPGWPARJK-UHFFFAOYSA-N
MW341.28 g/mol
LogP4.04
Rot. Bonds6

About 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine

4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80837442) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
PubChem CID80837442
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(C)c(NCc2cc(Br)cs2)n1
InChIInChI=1S/C13H17BrN4S/c1-3-4-15-13-17-6-9(2)12(18-13)16-7-11-5-10(14)8-19-11/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyZXUSTLPGWPARJK-UHFFFAOYSA-N
XLogP4.04
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80836657
4-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 106043042
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80917949
4-N-[(3-chlorophenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80833018
5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80837168
5-methyl-4-N-(3-methyl-2-propan-2-ylbutyl)-2-N-propylpyrimidine-2,4-diamine
CID 102908907
2-N-ethyl-5-methyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80775595
4-N-[(3-methoxyphenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80773950
5-methyl-2-N-propyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidine-2,4-diamine
CID 80848762
1-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
CID 113493071
4-bromo-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107801746
2-N-ethyl-5-methyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
CID 80807145

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine (CID 80837442) is 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(C)c(NCc2cc(Br)cs2)n1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is ZXUSTLPGWPARJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-3-4-15-13-17-6-9(2)12(18-13)16-7-11-5-10(14)8-19-11/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 341.28 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80837442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).