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

C10H11BrN4S — CID 80836650

IUPAC4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1NCc1ccc(Br)s1
InChIInChI=1S/C10H11BrN4S/c1-6-4-14-10(12)15-9(6)13-5-7-2-3-8(11)16-7/h2-4H,5H2,1H3,(H3,12,13,14,15)
InChIKeyQREVMKVNOVITBO-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.80
Rot. Bonds3

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

4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 80836650) has the molecular formula C10H11BrN4S and a molecular weight of 299.20 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
PubChem CID80836650
Molecular FormulaC10H11BrN4S
Molecular Weight299.20 g/mol
Exact Mass297.99
IUPAC Name4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1NCc1ccc(Br)s1
InChIInChI=1S/C10H11BrN4S/c1-6-4-14-10(12)15-9(6)13-5-7-2-3-8(11)16-7/h2-4H,5H2,1H3,(H3,12,13,14,15)
InChIKeyQREVMKVNOVITBO-UHFFFAOYSA-N
XLogP2.80
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine (CID 80836650) is 4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(N)nc1NCc1ccc(Br)s1.
What is the InChIKey of 4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is QREVMKVNOVITBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4S/c1-6-4-14-10(12)15-9(6)13-5-7-2-3-8(11)16-7/h2-4H,5H2,1H3,(H3,12,13,14,15).
What are the key properties of 4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine?
4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 299.20 g/mol, XLogP of 2.80, 3 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-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80836650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).