N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine

C9H6BrClFN3S — CID 79076510

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCc1cc(Br)cs1
InChIInChI=1S/C9H6BrClFN3S/c10-5-1-6(16-4-5)2-13-8-7(12)3-14-9(11)15-8/h1,3-4H,2H2,(H,13,14,15)
InChIKeyDRGZSQVKWYLBJJ-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.71
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine

N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine (PubChem CID 79076510) has the molecular formula C9H6BrClFN3S and a molecular weight of 322.59 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine
PubChem CID79076510
Molecular FormulaC9H6BrClFN3S
Molecular Weight322.59 g/mol
Exact Mass320.91
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCc1cc(Br)cs1
InChIInChI=1S/C9H6BrClFN3S/c10-5-1-6(16-4-5)2-13-8-7(12)3-14-9(11)15-8/h1,3-4H,2H2,(H,13,14,15)
InChIKeyDRGZSQVKWYLBJJ-UHFFFAOYSA-N
XLogP3.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine (CID 79076510) is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine is Fc1cnc(Cl)nc1NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine?
The InChIKey is DRGZSQVKWYLBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN3S/c10-5-1-6(16-4-5)2-13-8-7(12)3-14-9(11)15-8/h1,3-4H,2H2,(H,13,14,15).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine?
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine has a molecular weight of 322.59 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 79076510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).