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

C11H13BrN4S — CID 80838008

IUPAC4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1NCc1ccc(Br)s1
InChIInChI=1S/C11H13BrN4S/c1-2-8-10(13)15-6-16-11(8)14-5-7-3-4-9(12)17-7/h3-4,6H,2,5H2,1H3,(H3,13,14,15,16)
InChIKeyVPRKYNOBCVDFFX-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.06
Rot. Bonds4

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

4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine (PubChem CID 80838008) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine
PubChem CID80838008
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1NCc1ccc(Br)s1
InChIInChI=1S/C11H13BrN4S/c1-2-8-10(13)15-6-16-11(8)14-5-7-3-4-9(12)17-7/h3-4,6H,2,5H2,1H3,(H3,13,14,15,16)
InChIKeyVPRKYNOBCVDFFX-UHFFFAOYSA-N
XLogP3.06
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine
CID 114137465
4-N-[(5-bromothiophen-2-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80837341
4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80836650
N-[(5-bromothiophen-2-yl)methyl]-3-methylpyrazin-2-amine
CID 83063898
2-N-[(5-bromothiophen-2-yl)methyl]-6-methylpyridine-2,3-diamine
CID 81132228
5-ethyl-4-N-[(5-methylthiophen-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80818447
N-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-amine
CID 66343007
5-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80770928
4-N-(4-bromophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80760702
5-ethyl-4-N-[(1-methylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 82875067
3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106198513
5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
CID 80796060

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine (CID 80838008) is 4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine is CCc1c(N)ncnc1NCc1ccc(Br)s1.
What is the InChIKey of 4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine?
The InChIKey is VPRKYNOBCVDFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-2-8-10(13)15-6-16-11(8)14-5-7-3-4-9(12)17-7/h3-4,6H,2,5H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine?
4-N-[(5-bromothiophen-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine has a molecular weight of 313.22 g/mol, XLogP of 3.06, 4 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]-5-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80838008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).